Special hydrogen pseudopotential for passivation
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bxm
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Special hydrogen pseudopotential for passivation
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?
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admin
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Re: Special hydrogen pseudopotential for passivation
The ratio of atoms on the (generated) surface is not always stoichiometric.
In such cases the construction of the neutral surface requires the use
of terminating atoms which carry non-integer charges.
In such cases the construction of the neutral surface requires the use
of terminating atoms which carry non-integer charges.