On Mon, 11 Jan 2010 18:54:19 +0100, Jones Tsz-Kai Wan <jwan at phy.cuhk.edu.hk> wrote: > I actually did the same before but the spin density obtained does not > change much. What is the gird size you used? Also, I can't see > plot_num=17 in my current version (4.1.1). Is is only available in the > CVS version?
I don't remember exactly when it was added, probably 4.2.0. If there exist a file named PP/paw_postproc.f90 then it is implemented, otherwise it is not. I left it undocumented for a while as it has some some problems (the cusp of s wavefunctions on the ions takes a ridiculous cutoff to be expanded properly). I repeat: it takes a huge cutoff to represent the s wavefunctions properly, this problem could be worked around but it has not been done yet. You could lend a hand if you are interested. best regards -- Lorenzo Paulatto *** Note: my affiliation has changed! please send future correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> *** post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously: phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/
