QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: davalenciah on December 15, 2011, 20:03

Title: Semicore Pseudopotential
Post by: davalenciah on December 15, 2011, 20:03

Hello

I am running a structure with Lanthanum for GGA and LDA
exchange correlation function as:

for LDA
#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = [
       HGHLDABasis.Lanthanum_HGH_11_DoubleZetaDoublePolarized
   ]
and for GGA

HGHGGAPBEBasis.Lanthanum_HGH_11_DoubleZetaDoublePolarized

and I got a error message
" HGHLDABasis.Lanthanum_HGH_11_DoubleZetaDoublePolarized,
AttributeError: 'module' object has no attribute 'Lanthanum_HGH_11_DoubleZeta' "
 
Could you help me to solve this error?


Thanks

Title: Re: Semicore Pseudopotential
Post by: Anders Blom on December 15, 2011, 20:43

We don't have predefined basis sets for La with the HGH potentials. Use the standard LDA/GGA basis sets, they should be reasonably good.

Title: Re: Semicore Pseudopotential
Post by: davalenciah on December 15, 2011, 23:17

Ok but I was confuse because in the file
/share/pseudopotentials/normconserving/HGH/
exist a file LA.GGAPBE.11.zip and in
atkpython/examples$ vi HGHLDABasis.py
the lanthanum is listed too

Thanks

Title: Re: Semicore Pseudopotential
Post by: Anders Blom on December 15, 2011, 23:38

True; that's partly a mistake, however, it was put in there during testing, and apparently not taken out for the final release. I believe the reason we didn't include it, is that it gave strange results. You can try it, just import the basis set from the example file, but as I said, I think it might not work well.