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<font face="Calibri, Verdana, Helvetica, Arial"><span style="font-size:12pt">Dear PWSCF Users,<br>
<br>
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:<br>
<br>
&input<br>
title='Sb'<br>
zed=51.<br>
rel=2,<br>
<br>
rlderiv=2.2,<br>
eminld=-14.0,<br>
emaxld=8.0,<br>
deld=0.01d0,<br>
nld=4,<br>
<br>
config='[Kr] 4d10.0 5s2.0 5p3.0 5d-2.0'<br>
iswitch=3,<br>
dft='PBE'<br>
/<br>
&inputp<br>
lloc=0,<br>
pseudotype=2,<br>
file_pseudopw='Sb.rel-pbe-rrkj.UPF',<br>
nlcc = .true.<br>
! tm = .true.<br>
! rcore = 0.7<br>
author='abc’<br>
/<br>
9<br>
5P 2 1 2.00 0.00 2.70 2.70 0.50<br>
5P 2 1 1.00 0.00 2.70 2.70 1.50<br>
4D 3 2 4.00 0.00 0.80 0.80 1.50<br>
4D 3 2 0.00 -0.20 0.80 0.80 1.50<br>
4D 3 2 6.00 0.00 0.80 0.80 2.50<br>
4D 3 2 0.00 -0.20 0.80 0.80 2.50<br>
5D 3 2 -2.00 0.20 2.70 2.70 1.50<br>
5D 3 2 -2.00 0.20 2.70 2.70 2.50<br>
5S 1 0 2.00 0.00 1.90 1.90 0.50<br>
<br>
Best,<br>
Trinh Vo<br>
<br>
JPL/CalTech<br>
<br>
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