[Pw_forum] convergence stops after 100 iterations

[manchugh at iitk.ac.in]

Thanks for your reply konda

Actually, there is no PBE(GGA) based pseudopotentials available for pseudo
hydrogen used in passivating the surfaces. I have searched pw_forum for
'which pseudopotential should I use' and found that people use pz pseudo
hydrogen's pseudopotentails by using input_dft = 'PBE' variable in
&CONTROL namelist.

Do you have any idea which pseudopotential should I use for passivating
the N-terminated surface of GaN slab?

thanks

Manjusha
Research Scholar
Department of Chemistry
Indian Institute of Technology,Kanpur
India

> Hi manjusha,
>
> Pls check yr pseudo potentials... Its really a serious problem by mixing
> capz(LDA) and PBE(GGA) functional....
>
>>> Ga  69.723  Ga.pbe-n-van.UPF
>>>   N   14.006  N.pbe-van_ak.UPF
>>>   H   1.0079  H.pz-vbc_075.UPF
>
> Its not the code installation problem and check with other pseudos in
> proper way..
>
> All the best
>
>
> konda
>