[Pw_forum] Errors in PS-KS equation

[Paolo Giannozzi]

On Jul 16, 2009, at 2:19 , pushpa raghani wrote:

> I did try with rho0 as 0.01 and also 0.02 but still it gives
> the error "Errors in PS-KS equation". [....] Any ideas?

"Errors in PS-KS equation" is a polite way to say "your
pseudopotential is bad". Generating a pseudopotential,
especially a nonstandard one like yours (ultrasoft and
with semicore states) may be tricky (do you really need
3s and 3p semicore states?) You should start from the
simpler configuration and the simpler generation
method and move step by step and one thing at the
time towards the most complicated object you manage
to generate.

See the attached sequence of files:
ti0 = norm-conserving, s local, single projector (simple,
you have to experiment a bit with core radii)
ti1 = norm-conserving, s local, two projectors for p and d
(you have to experiment a little bit with energies of the
second atomic wave)
ti2 = ultrasoft, one s, two p and two d projectors (this is
trickier, you have to experiment a little bit with US core
radii, local potential, etc; no warranty the pseudopotential
you get bear any resemblance with real Ti)
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--
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222