ABINIT Discussion Forums

Dear Ajit,

The combination of GW and PAW in abinit is not fully working.

if you need PAW, you have to resort to GPAW or VASP.

Bests
LUCA

Dear Dominic, In order to gain speed when using abinit, you have to compile it with mpiifort compiler and mkl libraries. Furthermore, it could be possible that VASP has a better symmetry detection, and hence only for a smaller number of k points QP energies are calculated. If you are interested in f...

Dear mina, your input is correct, but i think that you have to further increase acell up to 60 angstrom in each direction in order to eliminate artificial screening from periodic images to a large extent, in particular as you have a relatively heavy element such as Co. I suggest you to resort to Qua...

Never tried this with abinit but you can do it with yambo.
LUCA

Please be a bit more specific, what are the differences ? In peak intensities or positions or both ?
Are the differences large or small ?
LUCA

There are many examples in many papers regarding exciton binding energies. Just look at LiF, for instance. or BSE application on other simple systems.

LUCA

Exciton binding energy of the state #i = Band gap - Excitation energy of the state #i

LUCA

Just look at the pseudo potential parameters and you will know the differences in its construction.
LUCA

It is easy to verify whether the intraband contributions are contained in the screening or not by just comparing to the results obtained for a well known metal example. Just try "add_chi0_intraband=.TRUE." and look what happens. I never check it. Intraband contributions are always band str...

E(N)_pert is the pertubatively calculated quasi particle energies at the N-th iteration step and the column E(N)_diago is the exact quasi particle energy (at the N-th iteration step) by performing an exact diagonalization of the subspace of quasi particle Hamiltonian. Example : Band E_lda <Vxclda> E...

Intraband contributions are important in case of metals for which you need a very very dense k-grid (18x18X18) to obtain converged results.
For semi conductors and insulators intraband transitions are absent.

LUCA

Dear all,

I am trying to calculate GW corrections for an anti-ferromagnetic material, but obtain :



Is there any way to circumvent Shubnikov ?

Bests
L.

Dear Matteo,

many thanks.
Will abinit8 be realeased soon ?

Bests
L.

Dear all,
Is there any way of disabling non-local part of the pseudo potential in the calculation of screening ?
I would like to jump this term : limit q->0, including term <n,k|[Vnl,iqr]|n"k> .

Bests
LUCA