Dear PWSCF Users,
I used ld1.x to generate PP for Sb. I have problem with the 4d wfc. When I
plot the pseudized wfc and the all-electron wfc do not coincide even though I
try to change Rcut. I am not if I made any mistake in the input. I tried
both TM and RRKJ, but I could not fix the problem. I appreciate if you could
help me on this. Below is my input:
&input
title='Sb'
zed=51.
rel=2,
rlderiv=2.2,
eminld=-14.0,
emaxld=8.0,
deld=0.01d0,
nld=4,
config='[Kr] 4d10.0 5s2.0 5p3.0 5d-2.0'
iswitch=3,
dft='PBE'
/
&inputp
lloc=0,
pseudotype=2,
file_pseudopw='Sb.rel-pbe-rrkj.UPF',
nlcc = .true.
! tm = .true.
! rcore = 0.7
author='abc?
/
9
5P 2 1 2.00 0.00 2.70 2.70 0.50
5P 2 1 1.00 0.00 2.70 2.70 1.50
4D 3 2 4.00 0.00 0.80 0.80 1.50
4D 3 2 0.00 -0.20 0.80 0.80 1.50
4D 3 2 6.00 0.00 0.80 0.80 2.50
4D 3 2 0.00 -0.20 0.80 0.80 2.50
5D 3 2 -2.00 0.20 2.70 2.70 1.50
5D 3 2 -2.00 0.20 2.70 2.70 2.50
5S 1 0 2.00 0.00 1.90 1.90 0.50
Best,
Trinh Vo
JPL/CalTech
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