[Pw_forum] pseudotype

[Thomas Brumme]

Dear 荣 (?)

first, please let you remind me of the Posting Guidelines:

http://www.quantum-espresso.org/forum/#1.0

Especially the point "Sign your post with your name and affiliation"

Concerning the pseudopotential generation:

I don't know if this is properly included in the atomic code, but I know
that you need to be careful if you want to create a norm conserving
pseudo with semi-core states. More can be found in this paper:

http://journals.aps.org/prb/abstract/10.1103/PhysRevB.68.155111

This method is implemented in the Atomic Pseudopotentials Engine:

http://www.tddft.org/programs/APE/

I found it pretty straightforward to use the code and create pseudos.
Unfortunately, I don't have time at the moment to help you with an
input file.

Kind regards

Thomas


On 11/09/2016 07:34 AM, 荣 wrote:
> Dear all PseudoPotential
>     I want to generate a Si (1s2 2s2 2p6 3s2 3p6) 
>  norm-conserving pseudopotential with valence  state 2s2 2p6 3s2 3p6 
> .I Know some other code can't deal with the same l valence orbit ,such 
> as 2s 3s.
> I use atomic code .There also many problems .
> can you give me some  guidances or some examples.
>
>
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-- 
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg

Tel:  +49 (0)40 8998 6557

email: Thomas.Brumme at mpsd.mpg.de

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