Hi,
The pseudo potential for Ce you're using doesn't include f electrons.
Martin said it clearly. I checked and confirmed it. Try to use the other
one and see what happens.
Regards,
Nhan
On Sat., 8 Aug. 2020, 10:01 am Stephen Zhang, wrote:
> Hi,
>
> Thank you for your reply. But the source of
Hi there,
Your input is Q-CHEM, not QE. QCHEM snd QE are totally different.
Regards,
Nhan
On Fri., 4 Sep. 2020, 2:05 am Francesco Pietra,
wrote:
> Sorry for the confusion. Unfortunately AVOGADRO has no option to build the
> input for QE making a first attempt difficult. I am ORCA user and I
