[Pw_forum] Errors in PS-KS equation

[pushpa raghani]

Dear all,
I have to generate a fully relativistic pseudopotential for Ti. Since it is
the first time I do this job, I thought of first generating a SR pp and
match it with the available Ti.pbe-sp-van_ak.UPF.

I am getting an error "phi has nodes before r_c". Following is my input
file. When I increase the value of rcut from 1.0 to 1.2, above error goes
away and I get different error of "Errors in PS-KS equation". Any
suggestions?

&input
    title='Ti',
    zed=22.,
    rel=1,
    config='[Ne] 3s2.0 3p6 3d2.0 4s2.0',
    iswitch=3,
    dft='PBE'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Ti.pbe-rrkjus.UPF',
   nlcc=.f.,
   rcore=0.9,
 /
5
3P  3  1  6.00  0.00  1.00  1.80  1
3P  3  1  0.00 -0.30  1.00  1.80  1
3D  3  2  2.00  0.00  1.00  1.80  1
3S  3  0  2.00  0.00  1.00  1.80  1
4S  4  0  2.00  0.00  1.00  1.80  1

 Many Thanks,
Pushpa
(Stanford University)
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