[Pw_forum] Generate pseudopotential for Sb
Lorenzo Paulatto
paulatto at sissa.it
Thu Mar 4 00:55:39 CET 2010
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
--
Lorenzo Paulatto
SISSA & DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www: http://people.sissa.it/~paulatto/
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