On Tue, 02 Mar 2010 21:52:02 +0100, Vo, Trinh (388C) <Trinh.Vo at jpl.nasa.gov> wrote: > I used ld1.x to generate PP for Sb. I have problem with the 4d wfc. > When I plot the pseudized wfc and the all-electron wfc do not coincide > even though I try to change Rcut. I am not if I made any mistake in the > input. I tried both TM and RRKJ, but I could not fix the problem. I > appreciate if you could help me on this. Below is my input:
Dear Trinh, of course they do not coincide: they are called "pseudo" for a reason. The coincide only outside the ultra-soft cutoff radius. I've checked them with gnuplot and this is actually the case: everything is working well. cheers P.S. > author='abc? The closing ' above is not an apostrophe, but one of those inverted apostrophes that msword puts in document (it caused my ld1.x to crash). -- Lorenzo Paulatto *** Note: my affiliation has changed! please send future correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> *** post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously: phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/
