Recent content by MDT GH

Thanks for your advice. 1) At first, the reason I using mixing_mode = 'local-TF' is bad convergence of the plane mode. When I using the mixing_mode = 'plane', scf iterations are hard to converge. Some times they keep calculate over 300 steps and still not converged even I use mixing_beta =...

Thank you for your kind explanation. At first, my system, Ru doesn't have magnetic property. Its total magnetization is -0.01 Bohr mag/cell after all iteration finished. Well I'll try to figure out some other convergences, you guided, but let me know first whether it reaches bulk property or...

Yes. I already tried to check both convergence many times. But I did only with k-points. 1) In my calculation, I set the 50x50x4 and 50x50x50 for each slab and bulk states. And I'll share my results below. <Convergence test> Ru Slab with 4 unit cells along the c direction which means it has 8...

Hello dear. I'm a graduate student specializing in Electronic Engineering. This is my first question on this forum and I hope to get some advices in here. I currently faced some challenges about DFT calculation. My study is to analyze the low dimensional properties of metals. And I try to...