ABINIT Discussion Forums

Dear All,

I am trying to perform some calculations on EuO (geometry optimizations) and I couldn't find a suitable potential for Eu. Could you please give me some directions on how/where to get one?

Best regards,

Xenophon

Hello Xenophon,

This one gave me decent results in GW. It's an Atompaw generator input file; if you're in trouble to use it, I can provide the corresponding pseudo file.

I would be delighted to have a feedback about what you think of pseudo - positive or negative.

Kind regards,

Alain



Eu 63
GGA-PBE loggrid 500 scalarrelativistic
6 5 5 4 0
5 2 0
4 3 7
0 0 0
c
c
c
c
c
v
c
c
c
v
c
c
v
v
3
2.6
y
2.8
n
y
2.0
n
y
2.0
n
y
3.2
n
VANDERBILT
4 0.0
2.45
2.45
2.45
2.45
2.45
2.45
2.20
2.20
0

Hello Xenophon

I am testing this PAW atomic data for Eu metallic bulk and for EuO.

The test of Europium PAW atomic data within Abinit calculation give up to now good results for the ground state. However for what concerns GW calculation, it seems suffer from the same problem than Barium when coupling to oxygen. It means that if we want to make a GW calculation with this PAW atomic data, we should possibly include extra semi-core states (like the 4d states and 5s states).

So all depend on your needs.
It is possible that somebody of our group generates Europium (Alain or probably myself) generates one with semi-core states if after discussion we estimate that it is expedient.

Bruno

Dear Bruno and Alain,

thank you for the help but I have to admit that because of a sudden change of project I didn't continue the work with Eu, Now I am back again.

What I want to do is mostly structural calculations with DFT and predicting the intrinsic defect energies (Schottky, Frenkel etc.) in both the bulk and low index (bulk terminated) surfaces of the Eu oxide. I thought using PAW and I would highly appreciate if you could send me the potential you have generated.

Thank you in advance and best regards,

Xenophon