ABINIT Discussion Forums

Hello, I'm reporting a strange thing that I don't really explain. I wonder if it is a bug. I'm calculating the DOS of Silicon using LDA and HSE (ixc1=1 ; ixc2=-428). I made two kind of calculations. Calculations 1: DOS from DEN (DfD). In the DfD set of calculations, firs I launch a self-consistent r...

Hallo. I am trying to run selfconsistency on graphite. At first I used gwcalctyp 19, that If I'm not wrong, corresponds to the QuasiParticle SelfConsistent GW scheme where only energies are updated. I have a strange behavior for many bands: the corrections DeltaE have strong oscillations around 0, a...

It seems there is a problem computing the renormalization factor "Z". While it is not impossible that this non-linearity of Sigma is intrinsic to your system, it might also be a numerical artifact resulting from coarse parameters. I would suggest to: - Increase the number of frequencies c...

Hallo to everybody. I have some wired results on computing spectral functions: the Imaginary part of sigma behaves as I expected (like eps^{-1}), but the real part of Sigma is "too high". It has the good shape but is somewhat shifted on the y axis. Looking at the log I fond this warning: m...

Thanks a lot gmatteo,
especially for the hint!

Hallo to everybody, I have some question on how the KSS is computed in version 6.12. Actually the reason I am asking it is that I tried to compute the KSS on a system with fairly low parameters npwkss = 600 nbandkss = 100 nkpt = 1156 I thought it would have been very fast, but even when running on 1...

Hi. I am making the GW tutorials with version 6.12.3. In running 'tgw2_3.in' I had some WARNING I can't understand: calc_sigc_me.F90:1363:WARNING Total number of missing poles for contour deformation method: 4003 For band 1 there are 4003 missing poles Max omega value used in W(omega): 50.31635 eV W...

Great Gabriel, thanks for the answer!
Cheers.

I address again this subject. I am using abinit 6.12.3 and I am making some test calculation on Silicon to compute the SCR file. When I try to compute SCR with a non-shifted grid 3x3x1 I can not start the SCR calculation, exiting with error: setup_screening.F90:659:ERROR Mismatch between Dtset%wtk a...