[Pw_forum] Generate pseudopotential for Sb

[Lorenzo Paulatto]

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


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Lorenzo Paulatto
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