[Pw_forum] help on generating pseudopotential

[Miguel Martínez Canales]

Hi Vivek,

I would recommend you to first read Paolo Gianozzi's tutorial on 
pseudopotentials. It's the TeX file espresso/atomic_doc/pseudo-gen.tex (I'd 
generate the dvi file first with pdflatex). This should solve the question:

 > how does one choose occupation, reference energy to pseudize, and
 > cutoff radius for 3D.

Back to:

Vivek Ranjan wrote:
> In particular I would like your comments on why there are two entries for 2S, 
> two entries for 2P,

There are two entries for 2s and 2p because it is an ultrasoft 
pseudopotential (USPP), note that pseudotype=3. US PP's need more than one 
reference energies, which is why you are adding a second one for 2S and 2P 
with the pseudization energy =! 0.

All these input parmeters are explained  in the file 
espresso/atomic_doc/INPUT_LD1.

Oh! And generating (good) pseudopotentials is not easy, and closer to 
cooking recipes than you'd want to.

-- 
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Miguel MartÃnez Canales
Dto. FÃsica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnología
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
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