In GTH-PBE-q3

Nuri Yazdani nuri.a.... at gmail.com
Fri Oct 7 14:59:53 UTC 2016


Hello All,
I am trying to do some calculations on CuInSe2, but the calculations are 
taking a considerable amount of time, presumably due to the large amount of 
electrons (Cu-11, In-13). From VASP calculations I determined that I can 
neglect the In-d electrons, which would significantly speed up 
In GTH_POTENTIALS there is a pseudopotential for indium, In GTH-PBE-q3, 
however there is no corresponding basis set in BASIS_MOLOPT, only the In 
GTH-PBE-q13.
Any hints where I can fin the In GTH-PBE-q3 basis set?
Cheers,
Nuri
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