[Pw_forum] Errors in PS-KS equation

[jia chen]

Hello Everyone,

I am trying to make a norm-conserving pseudopotential of Ti with sp
semicore. But I kept getting "Errors in PS-KS equation" from ld1.x. I
played around cutoffs a lot, but failed to find a way out. Following is my
input file, any idea or comment will be appreciated.

 &input
   title='Ti',
   zed=22,
   rel=1,
   config='[ne] 3s2.0 3p6.0 3d2.0 4s2.0 4p0.0',
   iswitch=3,
   dft='pbe'
 /
 &inputp
   pseudotype=2,
   file_pseudopw='Ti.pbe-nc-tm.UPF',
   author='TM',
   lloc=2,
   nlcc=.true.,
   tm=.true.
 /
5
3S  1  0  2.00  0.00  1.00  1.00
3P  2  1  6.00  0.00  1.20  1.20
4S  4  0  2.00  0.00  1.30  1.30
4P  5  1  0.00  0.00  1.80  1.80
3D  3  2  1.00  0.00  1.30  1.30


-- 
Jia Chen
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