[Pw_forum] Generate pseudopotential for Sb

[Vo, Trinh (388C)]

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100302/6eda86d0/attachment.html>