The problem is, I cannot find, what column in ld1.x output represents subshell needed. For example, I runned computation for config '[Ar] 4s2 4p6 4d5 5s1' and got *.wfc file. I wish to plot core density and each subshell, and ideally I want plot some of them in pairs. And I'm not an experience gnuplot user and *.wfc format is not documented, or at least I wasn't able to find docs needed.
The section in doc/pseudo_gen.tex is too short in my opinion. 2011/12/19 Paolo Giannozzi <giannozz at democritos.it> > > On Dec 18, 2011, at 23:42 , ???????? ??????? wrote: > > > 1) Tutorials I found give some plotting comands, but do not give any > > advise how to plot density from specific subshell. How should I do > > this ? > > just plot the square of the wave function. Apart from a r^2 factor and > numerical factors, it is the density of that shell > > > 2) Can someone tell me, are there any traps with PPs with semicore > > "traps" i.e. pitfalls? plenty of them > > > and possibly point some specific tutorials ? > > there is a short section on the generation of semi-core PPs in > atomic_doc/pseudo_gen.tex > > P. > --- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > "Nothing is impossible for the man who doesn't have to do it himself" > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111219/b0b74c96/attachment.htm
