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/
