ABINIT Discussion Forums

Dear All I have calculated band structure in GW. I use 4*4*4 mesh of kpoints in three directions: Gamma-X, X-M, M-Gamma for each of sections I set variables and I attached them to this email. I have 2 questions: 1. When I want to set Fermi energy to zero, should I subtract new Fermi energy at the en...

Dear All, I am already calculating GW calculations on a system. in 2nd step, I mean SCR calculations, I have this message: setmesh: npwwfn = 2625; Max (m1,m2,m3) = 6 6 14 npweps/npwsigx= 2625; Max (mm1,mm2,mm3)= 7 7 14 mG0 added = 1 1 0 calculated ecutwfn = 7.995 [Ha] calculated ecutsigx/ecuteps = 7...

Dear JEjones
it is the last part of calculations, and the only component changing is z component. so, y and x components are set to 0. I still have my problem, and that is only for this part of calculations, I mean for M-G. I need your opinions seriousely!

Yours
Zahra

Dear Abinit users; I am already running a GW calculation using Abinit. for doing calculations as soon as possible, I devided Brilluin zone to 3 parts: Gamma-X, X-M, M-Gamma. for each zone, I have done calculations. the problem is that for last part, I mean, M-Gamma, the calculation can not be done. ...