ABINIT Discussion Forums

Thank you for your reply.

I had finished the convergence test for # of k-points and ecut with LDA exchange-correlation functional. In my case, about 30 k-points along Gamma-to-Z path was enough for both total energy convergence and Fermi level estimation.

Thank you again for your kind reply.

Thank you for your reply. I've used the k mesh with no k-point shift ( nshiftk 1 / shiftk 0.0 0.0 0.0 ), and nkgpt 2 2 10. Actually I cannot fully understand your reply because I'm not familiar with GW calculation by ABINIT. Could you please note me some materials related to the GW band structure ca...

Hello. I'm working on low-dimensional metallic system and I want to calculate my system's band structure with GW method. For the first test, I referred to the input file in tutorial gw 1 ( : tgw1_9.in ) , which is for fcc Si, and just added lines like ================================================...

Hi. I'm trying to calculate the band structure of magnetic metal system, which is one-dimensional linear atomic chain of Fe. Simple convergence test works very well, but the problem is that it does not work if I added some input parameters for band structure calculation. Here's my original ( works v...