Special hydrogen pseudopotential for passivation
Posted: Thu Feb 01, 2018 11:32 pm
In pseudopotential database there are passivating pseudohydrogens. I have one small question. Was this pseudos generated for exact eg. 2/3 ZVAL or as it is written in POTCAR as 0.66, because this brings bad rounding and noninteger number of electrons even when there is not for exact 2/3. Can I change this number to eg. 0.66666666666666666666666 directly in POTCAR?