The ABINIT Users Mailing List ( CLOSED )

[Fabien Bruneval <fabien.bruneval@cea.fr>]

Hello Jacky!

1) The only difference with a regular Hartree-Fock calculation is the 
basis set.
In the present implementation, we don't use the usual plane-wave basis 
set, but rather the basis set of Kohn-Sham orbitals:
\phi_i^{HF} = \sum_j c_{ij} \phi_j^{KS}

The size of the KS basis set is governed by the range given by keyword 
"bdgw"
In the limit of the complete KS basis, the result should be equivalent 
to the true HF result.


2) You're right: "getscr" is in principle useless. But Abinit would 
complain if it is not present.
I generally produce a "fake" SCR file, which is very small and not 
converged, just to please Abinit.

Cheers,

Fabien



On 10/26/2009 01:39 PM, jacky even wrote:
> Dear all,
>
> i have a few questions concerning Hartree-Fock corrections (test86 and 
> test87 for Si FCC, version 4.x) :
>
> - Is it true that Hartree-Fock corrections calculated 
> self-consistently (like in test87.in) would lead finally to a solution 
> equivalent (eigenvalues and wavefunctions) to a true Hartree-Fock 
> simulation ?
>
> - The "getscr" is set in test86.in and test.87 for this calculation : 
> is it really used ? (and in which step of the correction ?)
>
> yours sincerely,
> Jacky Even
> FOTON, UMR6082
> INSA de Rennes, France