[Pw_forum] inconsistent quadrupolar coupling from gipaw calculation
hjunlee at gmail.com
Mon Oct 9 15:34:03 CEST 2017
>One thing about norm-conserving calculation is that the code gives warming
about some orbitals has zero norm. I don't know if that could be of
I have no experience with gipaw calculations.
If gipaw doesn't use the atomic wave functions included in pseudopotentials
(PPs), the warning above has no effect.
This warning tells us that some atomic wave functions in PP has zero norm.
On Wed, Sep 20, 2017 at 6:50 PM, Jia Chen <jiachenchem at gmail.com> wrote:
> Dear All,
> I am working on calculating nmr parameters with gipaw code. I have two
> settings: one with norm-conserving gipaw pesudopotentials which has some
> semi-core states, and the other with ultra-soft gipaw pseudopotentials.
> Electronic structure eigenvalues from pwscf look similar, and
> chemical-shift are not far away from each other. The issue is quadrupolar
> coupling, for Co, norm-conserving calculation gives 0.5MHz and ultra-soft
> gives 1.5MHz. It seems to me a significant discrepancy. I don't know what
> caused the inconsistency, and which one is more reliable. I appreciate any
> insight on this problem.
> One thing about norm-conserving calculation is that the code gives warming
> about some orbitals has zero norm. I don't know if that could be of
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> Pw_forum at pwscf.org
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