The ABINIT Users Mailing List ( CLOSED )

[George Pau <gpau@MIT.EDU>]

Dear ABINIT users,

Forget about my questions below but let me ask a simpler question.  Is there 
a 
way to force ABINIT not to take psp core correction energy into 
consideration?  

Thanks,
George
 
On Sunday 26 March 2006 01:05 pm, George Pau wrote:
> Hi ABINIT users,
>
> I have 2 questions regarding the specifics of the ABINIT code:
>
> 1. I would like to know how ABINIT compute its core correction, more
> specifically the reference (containing the exact formulation) used by
> ABINIT. If you can tell me which .f file in ABINIT calculates that term, it
> would be most helpful as well.
>
> 2.  I obtained the local pseudopotential Vlpsp by subtracting the V_HXC
> from V_POT (where I have suppressed the nonlocal pseudopotential term). 
> Now, is the correction to Vlpsp(G=0) =constant (since in computation, we
> set Vlpsp(G=0) =0) included when the potential are being written to a file?
>  Does ABINIT shift the Vlpsp first before computation, or is the constant
> term added to the final energy computation? In which part of the code is
> the correction added?
>
> Thanks,
> George