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) -------------- next part -------------- A non-text attachment was scrubbed... Name: ti0 Type: application/octet-stream Size: 369 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090717/3955f884/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: ti1 Type: application/octet-stream Size: 441 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090717/3955f884/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: ti2 Type: application/octet-stream Size: 453 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090717/3955f884/attachment-0002.obj -------------- next part -------------- -- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
