[Pw_forum] Generating pseudopotentials
Mu, Sai
mus1 at ornl.gov
Sun Jan 3 19:27:38 CET 2016
Dear QE users,
I want to generate PBE pseudopotential for Cr using rrkj method. The input is as follows. However, the generated s, p wave functions have a node.
Could someone give me suggestions how to modify the input to get reasonable wave functions?
Best regards,
Sai
&input
title='Cr',
zed=24.,
rel=1,
config='[Ar] 4s1.0 3d5.0 4p0',
iswitch=3,
dft='PBE'
/
&inputp
pseudotype=3,
file_pseudopw='Cr.pbe-rrkjus.UPF',
lloc=-1,
rcloc=1.8,
which_augfun='PSQ',
rmatch_augfun=0.68,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.6,
tm=.true.
/
6
3S 1 0 0.00 2.00 1.10 1.30 0.0
4S 2 0 1.00 0.00 0.80 1.40 0.0
3P 2 1 0.00 6.00 1.00 1.30 0.0
4P 3 1 0.00 0.00 1.00 1.60 0.0
3D 3 2 5.00 0.00 1.40 2.00 0.0
3D 3 2 0.00 -0.05 1.40 2.00 0.0
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