[Pw_forum] Trying to Generate a Pseudo-Hydrogen Pseudopotential

[Lorenzo Paulatto]

On Sun, Jun 3, 2012 at 9:42 PM, Vic Bermudez
<victor.bermudez at nrl.navy.mil>wrote:

>        I've never tried to generate a pseudopotential before, so this is
> all very
> new to me. I'm trying to construct a PW91 PP for a Z=5/4 pseudo hydrogen
> atom.



Dear Victor,
the ld1 code does not allow you to have a non-integer nuclear charge.
However the zed variable is indeed a real number, so maybe the
functionality is there but it has never been tested, or not tested for 20
years. If you know what are doing and how to test it, you can open file
atomic/src/ld1_reading.f90 and at line ~240 remove all the checks about zed
being integer and similar and recompile the code.