[Wien] The number of PW and l

[Peter Blaha]

> I read Dr peter's paper. It mentioned that one needs about 50-100 PWs(plane waves)for every atom in the unit cell in order to achieve good convergence. I want to know if the number ( after dstart) is the total plane waves?  Where can I read the number of spherical harmonic( L ) and which parameter control it? As a newer for wien2k,any suggestion will welcome. Thank you in advance.

The 50-100 PW/atom is only a "rule of thumb".

You see it only AFTER the first scf-iteration (grep :RKM case.scf)
It is set indirectly by the RKMax parameter in case.in1.

The max l (usually 10) for the wavefunctions is also set in case.in1
The max L for the charge density expansion (usually 6) is set in case.in2
by specification of the explicit L M - list.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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