hello siesta user,
i am doing calculations of SmS compound. If i want to use core-correction
(pe) with "ca" option then in sm.tm2 directory, which file i have to see, to
decide the core radius in the last column of sm.tm2.inp, The AECHARGE file or
the PSCHARGE file.
And how can i decide the radius. Is it when the core charge is double than
the valence charge (spin up or down) or when core charge is equal to the
valence charge density.
Bcoz in PRB 26 1738, (1982) " Nonlinear ionic pseudopotential in
spin-density-functional calculations",
it is written that ro may be chosen as the radius where the core charge
density is from 1 to 2 times larger than the valence charge density.
please help me in this matter.
Bipul
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