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.cant...@spin.cnr.it <giovanni.cant...@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.bezza...@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 > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
