Thank you very much! I saved all the files as you said, and I could reproduce your figure. :-).
Trinh On 3/3/10 3:55 PM, "Lorenzo Paulatto" <paulatto at sissa.it> wrote: > Replying to message "Re: [Pw_forum] Generate pseudopotential for Sb" from > Vo, Trinh (388C) (03/03/10): >> Here are the commands that I used (I don't know if I used the wrong >> files): > > Ok, now I understand (I had used the input keywords file_wfc??gen to save > the wavefunctions to specific files). > > I have attached a plot of the wavefunctions, the labels for the various > functions pretty much explain everything. You have two all-electron 4D > function: one with j=1.5 and one with j=2.5. From these you generate 2 > pseudo wavefunction, which match them perfectly (see picture). > > Then you generate 2 more all-electron wavefunction (actually scattering > states), one for each value of j, at a certain reference energy (-.20Ry): > these two wavefunctions are not saved to file (the yare saved in > file_wfcaegen, if you instruct ld1 to do so). From these two all-electron > wavefunctions you generate two more pseudo waveufnction, which of course > they do match, but you are not able to see it because they are not saved > in the ld1.wfc file. > > cheers >
