The ABINIT Users Mailing List ( CLOSED )

[Martin Fuchs <fuchs@fhi-berlin.mpg.de>]

Hello,

Nichols A. Romero wrote:

> Hi,
>
> I was wondering if anyone out there had a program that could convert the
> PP output format from the JL Martins ATOM code into one of the ABINIT
> formats. I would generate the PP with fhi98PP but it actually seems to
> fail, complaining about convergence.
fhi98pp is perfectly capable of generating a 5f pseudopotential 
(although for other 5d elements,
many pseudopotential plane-wave studies have worked [satisfactorily so] 
with just spd potentials).
You might want to start from the ini file (LDA):
77.00 12  3  8  0.00 : z  nc  nv iexc rnlc
   1  0   2.00            : n  l   f
   2  0   2.00
   2  1   6.00
   3  0   2.00
   3  1   6.00
   3  2  10.00
   4  0   2.00
   4  1   6.00
   4  2  10.00
   4  3  14.00
   5  0   2.00
   5  1   6.00
   5  2   8.00
   6  0   1.00
   6  1   0.00
3  t                 : lmax  s_pp_def
1  0.00  10.00  t     : lt  rct  et  s_pp_type

Note that 5f is not listed as a (bound) valence state, the f 
pseudopotential is obtained from
a scattering state following  Don Hamann's procedure. It is the LDA that 
fails to bind the
(unoccupied!) 5f state.  If you include f and want to use the 
pseudopotential in fully separable
(Kleinman-Bylander) form in ABINIT, make sure that there are no ghost 
states.

Best regards,
Martin

> Does anyone know if there are any significant differences in how the
> Hamann procedure for unbound states is implemented between these codes?
> In my case, it is failing for 5f of Iridium in fhi98pp but it succeeds
> ATOM code.
>
> Bests,
>  

--
Martin Fuchs
Phone:  +30 8413 4802           | Fritz-Haber-Institut der MPG
Fax:    +30 8413 4701           | Faradayweg 4-6
E-Mail: fuchs@fhi-berlin.mpg.de | D-14195 Berlin (Germany)

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