[Pw_forum] Uranium pseudopotenial
German Samolyuk
samolyuk at gmail.com
Wed Feb 8 19:39:59 CET 2012
Dear quantum espresso users,
How I can add 6s state in the basis of Uranum pseudopotential?
I could not find any example for two channels with the same L and
different principal number,
Thank you
German Samolyuk,
ORNL, USA
the input I used to build pspot:
&input
title='U',
zed=92.,
rel=1,
iswitch=3,
config='[Rn] 5f3.0 6d1.0 7s1.0',
dft='PBE'
rlderiv=2.80,
eminld=-14.0,
emaxld=4.0,
deld=0.01,
nld=4,
/
&inputp
lloc=0,
pseudotype=3,
file_pseudopw='U.pbe-rrkjus.UPF',
nlcc=.true.,
rcore=1.1,
author='GDS',
/
7
5F 4 3 3.00 0.0 1.060 1.600
5F 4 3 0.00 -.2 1.060 1.600
6P 2 1 6.00 0.0 1.300 1.700
6P 2 1 0.00 -.2 1.300 1.700
6D 3 2 1.00 0.0 2.400 2.600
6D 3 2 0.00 -.2 2.400 2.600
7S 1 0 1.00 0.0 3.500 3.500
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