Dear Lorenzo, I did not see they coincide at r>rcut (rcut=0.8 au) for the 4d wfc. Attached is my plot. Did you have different plot. I use QE 4.1.2.
Thanks, Trinh On 3/3/10 2:19 AM, "Lorenzo Paulatto" <paulatto at sissa.it> wrote: > 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/ ____________________________________________ > ___ Pw_forum mailing > list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- A non-text attachment was scrubbed... Name: gnuplot.ps Type: application/octet-stream Size: 31704 bytes Desc: gnuplot.ps Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100303/489a6d27/attachment-0001.obj
