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: [email protected]
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