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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120511/0ac21e90/attachment.htm
