Hi, Actually, one of the tutorials on the QE site has a step-by-step pseudopotential generation tutorial showing how to generate the AE calculation, examine the logarithmic derivatives, etc. This tutorial suggests looking at the file (well, in my case) 'Mg-oct09ps.wfc' to look at the pseudo-generated orbitals. Is this incorrect? What do the individual file/s mean in the "file_wfcncgen=" input? Thanks!
Peter Pallister -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of Lorenzo Paulatto Sent: October 9, 2009 4:20 AM To: PWSCF Forum Subject: Re: [Pw_forum] GIPAW pseudopotentials On Wed, October 7, 2009 17:10, Pallister, Peter wrote: > Hi all, > > I am attempting to generate a gipaw pseudopotentials, in this case for > Mg, but I am having tremendous difficulty. The wavefunctions produced > with the input below (or minute variations thereof) continuously show > discontinuities, specifically at a radius of 15bohrs. Dear Peter, the wavefunctions are generated on a logarithmic radial grid, around 15 bohr the points are very coarse, btw how are you examining the wavfunctions? (there is not file_wfcncgen='..' in your input). best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
