Re: [SIESTA-L] Fwd: problem with converging mesh-cutoff and K-grid points

*Dear Andrei,* *Thank you for your instructions,* *You were right about my concern about Z-component of forces, I increased K(xy) mesh but It doesn't have significant effect on Z-forces!1) I conducted the calculations at Gmama point in a unit cell and I got the acoustic modes close enough

Re: [SIESTA-L] Fwd: problem with converging mesh-cutoff and K-grid points

Dear Sunetra,please have a look intohttp://www.home.uni-osnabrueck.de/apostnik/Lectures/SIESTA-tuto.pdfin particular from page 10 on.Best regardsAndrei Postnikov - Sunetra Das a écrit : >Dear Andrei Postnikov Sir, Can you please guide me in how to do the 'eggbox

Re: [SIESTA-L] Fwd: problem with converging mesh-cutoff and K-grid points

Dear Andrei Postnikov Sir, Can you please guide me in how to do the 'eggbox test' ? I have gone through the tutorials and examples but am still unclear on how to do that test for a system. Will be very much thankful if you let me know the steps on testing the eggbox effect and eliminating it. I

Re: [SIESTA-L] Fwd: problem with converging mesh-cutoff and K-grid points

Dear Najmeh,you are worrying about z-components of forcesand try to help it by increasing the k(xy) mesh. It means that your bands dispersion becomes ever better in the plane,however, I don't think this would have an important effect on the z-force! Three observations:1) Do you really have a

[SIESTA-L] Fwd: problem with converging mesh-cutoff and K-grid points

Dear Siesta users, I’m trying to simulate 2D borophene δ*6*, in order to calculate phonon dispersion of the material. I did convergence test for mesh-cut-off and k-points. I selected mesh cutoff=300Ry and started k-grid from 12x12x1 and increased it to 40x40x1. The issue is that neither “total