Search found 9 matches

by lorenzo.sponza
Fri Mar 26, 2021 6:33 pm
Forum: Ground state
Topic: DOS, Hybrids and DEN calculations
Replies: 0
Views: 540

DOS, Hybrids and DEN calculations

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...
by lorenzo.sponza
Tue Jun 18, 2013 1:13 am
Forum: Many-body perturbation theory
Topic: Gwcalctyp 12 and 19 ... what's the difference?
Replies: 0
Views: 1307

Gwcalctyp 12 and 19 ... what's the difference?

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...
by lorenzo.sponza
Fri May 17, 2013 2:44 pm
Forum: Many-body perturbation theory
Topic: WARNING : Not Linear values of Sigma_c
Replies: 4
Views: 2627

Re: WARNING : Not Linear values of Sigma_c

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...
by lorenzo.sponza
Thu May 16, 2013 4:27 pm
Forum: Many-body perturbation theory
Topic: WARNING : Not Linear values of Sigma_c
Replies: 4
Views: 2627

WARNING : Not Linear values of Sigma_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...
by lorenzo.sponza
Mon Apr 29, 2013 10:14 am
Forum: Ground state
Topic: Time waste computing KSS?
Replies: 2
Views: 1630

Re: Time waste computing KSS?

Thanks a lot gmatteo,
especially for the hint!
by lorenzo.sponza
Thu Apr 25, 2013 4:20 pm
Forum: Ground state
Topic: Time waste computing KSS?
Replies: 2
Views: 1630

Time waste computing KSS?

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...
by lorenzo.sponza
Tue Nov 13, 2012 3:34 pm
Forum: Many-body perturbation theory
Topic: WARNING: missing poles for contour deformation
Replies: 1
Views: 3132

WARNING: missing poles for contour deformation

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...
by lorenzo.sponza
Tue Nov 13, 2012 2:53 pm
Forum: Many-body perturbation theory
Topic: SCR calculation bug, EMERGENCY!
Replies: 4
Views: 3766

Re: SCR calculation bug, EMERGENCY!

Great Gabriel, thanks for the answer!
Cheers.
by lorenzo.sponza
Wed Nov 07, 2012 12:06 pm
Forum: Many-body perturbation theory
Topic: SCR calculation bug, EMERGENCY!
Replies: 4
Views: 3766

Re: SCR calculation bug, EMERGENCY!

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...