[Pw_forum] Generate pseudopotential for Sb

[Vo, Trinh (388C)]

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
>