Search found 5 matches

by luca.sementa
Tue Jan 22, 2013 12:03 pm
Forum: Many-body perturbation theory
Topic: GW work function
Replies: 0
Views: 1940

GW work function

Dear all
could someone give me information on how to correct at the GW-level the work-function of a metallic slab?
Abinit prints the new fermi level, but how can I calculate the new vacuum level?

Bests.
Luca
by luca.sementa
Mon Oct 01, 2012 9:01 am
Forum: Many-body perturbation theory
Topic: Self-consistent GW with spin fails in parallel with PAW
Replies: 4
Views: 6296

Re: Self-consistent GW with spin fails in parallel with PAW

Dear Markus

I experienced the same problem, but my case was not spin-polarized.
I worked on a copper surface.

P.S
thanks for the answer at viewtopic.php?f=11&t=1653
by luca.sementa
Thu May 03, 2012 1:13 pm
Forum: Many-body perturbation theory
Topic: gw_sigxcore and CORE_files
Replies: 1
Views: 2895

gw_sigxcore and CORE_files

Dear all I need to calculate the core contribution to the exchange and I have noticed that I should use the variable gw_sigxcore. As it is written in the documentation part of the code, ABINIT needs of the orbitals for the core electrons which are generated by atompaw. I feeded ABINIT with different...
by luca.sementa
Thu Feb 09, 2012 7:42 pm
Forum: Ground state
Topic: PAW & non-collinear & paral_kgb
Replies: 0
Views: 1571

PAW & non-collinear & paral_kgb

Dear all I’m performing several non-collinear calculations using PAW basis-sets. Since I’m dealing with fairly big systems I thought to speed up the calculations using the K-point, G-vectors and Bands parallelization that is available since version 6.10 has been released. I have found that the numbe...
by luca.sementa
Wed Mar 23, 2011 5:43 pm
Forum: Ground state
Topic: K-point, G-vectors and Bands parallelization
Replies: 0
Views: 2264

K-point, G-vectors and Bands parallelization

Dear all I’m dealing with big gold clusters and to speed-up calculations I need to use the K-point, G-vectors and Bands parallelization. I performed many different tests increasing the energy cutoff. With low energy cutoffs the program completes the jobs without problems. On the contrary when the cu...