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/ *** save italian brains *** http://saveitalianbrains.wordpress.com/ -------------- next part -------------- A non-text attachment was scrubbed... Name: camarche.ps Type: application/postscript Size: 21050 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100304/f97b4813/attachment-0001.ps
