[Pw_forum] Li pseudopotential

[Miguel Martínez]

Dear Lorenzo,

Does that mean that you cannot generate pseudopotentials with semicore
s states for any alkali metal using Troulliers-Martins pseudization?
Maybe this doesn't apply to US or PAW pseudopotentials, since I've
"succesfully" created a Cs pseudo with 9 electrons using TM and both
the Li-1s and the Na-2s2p inputs in the PAW library use tm.

As a side note, I'm getting various errors when building the PAW
library pseudopotentials with espresso 4.1.1:
 -Cl, Ge, P, S and Si produce a "negative rho" error
 -Li-1s produces a "q_i coefficients" error

I've seen this in a gfortran build and in an ifort build (both x86_64
machines, though). I don't know whether this is a miscompilation or
something else. Is this maybe related to the pseudopotential bug
present in the 4.0.x series of espresso? A diff between reference and
available output shows noticeable differences only in the bmat matrix
before the crashes.

Regards,

Miguel

On Mon, 16 Nov 2009 19:20:01 +0100 (CET) "Lorenzo Paulatto"
<paulatto at sissa.it> wrote:
> you are using the Toullier-Martin recipe to pseudize the atomic
> wavefunctions (tm=.true.). This method always generates node-less
> wavefunctions hence it cannot be used to generate norm-conserving
> pseudopotentials that include two orbitals with the same angular
> momentum (1s and 2s, in your case). In theory it should be possible
> to generate this kind of pseudo using some other pseudization scheme,
> but ld1 does not do it, or at least it thinks it does not ;-).

-- 
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Miguel Martínez Canales
   Condensed Matter Physics Dpt.
   UPV/EHU
   Faculty of Science and Technology
   Apdo. 644
   48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5326
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