No subject

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.


--=20
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit=E9 Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4=E916 Bo=EEte courrier 115, 4 place Jussieu 75252 Paris C=E9d=
ex 05

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<div class=3D"gmail_quote">On Sun, Jun 3, 2012 at 9:42 PM, Vic Bermudez <sp=
an dir=3D"ltr">&lt;<a href=3D"mailto:victor.bermudez at nrl.navy.mil" target=
=3D"_blank">victor.bermudez at nrl.navy.mil</a>&gt;</span> wrote:<br><blockquo=
te class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc so=
lid;padding-left:1ex">
=A0 =A0 =A0 =A0I&#39;ve never tried to generate a pseudopotential before, s=
o this is all very<br>
new to me. I&#39;m trying to construct a PW91 PP for a Z=3D5/4 pseudo hydro=
gen<br>
atom.=A0</blockquote><div><br></div><div>=A0</div></div>Dear Victor,<div>th=
e 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 th=
ere but it has never been tested, or not tested for 20 years. If you know w=
hat 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 simi=
lar and recompile the code.</div>
<div><br></div><div>From there on you are on your own. I don&#39;t think an=
ybody knows if the result will be meaningful, I ought to find some way to t=
est what this pseudo hydrogen actually is.</div><div><br></div><div>bests</=
div>
<div><br></div><div>P.S: I don&#39;t think I misread you, but if you only w=
anted to generate the pseudopotential in a slightly ionic configuration, al=
l you have to do is add a zval variable in the inputp namelist, it&#39;s va=
lue should be =A01.25 or 0.25, I never remember how it is exactly defined.<=
/div>
<div><br clear=3D"all"><div><br></div>-- <br><div>Lorenzo Paulatto IdR @ IM=
PMC/CNRS &amp; Universit=E9 Paris 6</div><div>phone: +33 (0)1 44275 084 / s=
kype: paulatz</div><div>www: =A0 <a href=3D"http://www-int.impmc.upmc.fr/~p=
aulatto/" target=3D"_blank">http://www-int.impmc.upmc.fr/~paulatto/</a></di=
v>
<div>mail: =A023-24/4=E916 Bo=EEte courrier 115, 4 place Jussieu 75252 Pari=
s C=E9dex 05</div><br>
</div>

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