[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.

>From there on you are on your own. I don't think anybody knows if the
result will be meaningful, I ought to find some way to test what this
pseudo hydrogen actually is.

bests

P.S: I don't think I misread you, but if you only wanted to generate the
pseudopotential in a slightly ionic configuration, all you have to do is
add a zval variable in the inputp namelist, it's value should be  1.25 or
0.25, I never remember how it is exactly defined.


-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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