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
Search found 5 matches
- Tue Jan 22, 2013 12:03 pm
- Forum: Many-body perturbation theory
- Topic: GW work function
- Replies: 0
- Views: 1940
- 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
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
- 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...
- 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...
- 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...