Re: [SIESTA-L] About wxml

2009-02-18 Thread Oleksandr Voznyy
If I'm not mistaken * appears where m should be -1, i.e. for p orbitals the quantum number m changes as -1,0,1 and it has nothing to do with spin - basically that are the populations of the basis orbitals used in your calculations. To get the meaningful PDOS you have to sum over all m and over

Re: [SIESTA-L] About wxml

2009-02-18 Thread apostnik
I have recently performed a calculation of the PDOS for a system with 323 atoms. Actually, not only for this one, but for other 30 systems as well (thank the heavens the other 30 systems have 90 atoms, at most...). However, I noticed that I had compiled siesta without the -DWXML_INIT_FLAG