[Pw_forum] Trying to Generate a Pseudo-Hydrogen Pseudopotential

[Vic Bermudez]

Hello,

	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. I've studied the tutorials that I've been able to find and also the
write-up on LD1 in the recently-released QE 5.0 package.  Here is the input
file that I'm using:

&Input
title='PW91 PP for Z=5/4 Pseudo-Hydrogen',
zed=1.25,
iswitch=3,
nld=3,
rlderiv=1.20,
eminld=-0.5,
emaxld=0.5,
deld=0.002,
rel=0,
dft='pw91',
verbosity='high',
config='1s1.25'
/

&Inputp
zval=1.25,
pseudotype=3,
file_pseudopw='H.pw91-rrkj-van-125.UPF',
lloc=-1,
rcloc=1.20,
nlcc=.false.,
author='VicBermudez'
/

1
1S  1  0  1.25  0.00 1.20  1.20

--------------------------------------------- and here is the error message
that results -----------------------------------------

%%%%%%%%%%%%%%%%
     from ld1_readin : error #         1
     wrong nuclear charge zed:   1.25
 %%%%%%%%%%%%%%%%

     stopping ...

If, in place of zed=1.25, I use atom='H', I get a message complaining about
a conflict between the input charge (1) and the computed charge (1.25).
	In spite of a previous forum exchange indicating that the
presently-available PZ PPs are adequate for pseudo-Hs in GGA calculations, I
would nevertheless like to generate one of my own as a learning experience.
Can someone please point me in the right direction ?

Thanks,
Vic Bermudez


Victor M. Bermudez
Code 6876
U.S. Naval Research Laboratory
4555 Overlook Ave., S.W.
Washington, DC 20375-5347

Phone: 202-767-6728
FAX: 202-767-1165
E-mail: victor.bermudez at nrl.navy.mil