[QE-users] Problems with Fe ONCV pseudopotential

[Lorenzo Paulatto]

> *********-123.5858-123.5848-123.5814-123.5812-123.5812-123.5812-123.5812

That is quite obviously a sign of a ghost state of the pseudopotential. 
I found a similar one in the sg16-ONCV pseudo of Mn some time ago. 
However, the problem was only present with pseudos v 1.1 or 1.2 of the 
library, while the new v 1.5 did not have it. If a new version does not 
fix it, you can either change pseudo, or contact S&G to signal the issue 
and ask for help.

hth


> 
> Increasing ecut value to 85 didn't help to get rid of these asterisks. I 
> have also tried abinit flavour of Fe ONCV potential and this solve the 
> problem with wrong number of electrons and the spin state is the one 
> that would be expected from the Hund's rule (although calculations are 
> significantly slower than compared to sg15 pseudopentials).
> 
> Sincerely yours,
> M. V. Kondrin
> 
> 
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-- 
Lorenzo Paulatto - Paris