[Wien] question for case.inst

[Peter Blaha]

This number is not used anymore.

NOTE: Using WIEN2k_04 means: You wast a huge factor of cpu time (and
risk to use a buggy version).

WIEN2k07.3 has

a new mixer (thanks to L.Marks), which can speed up scf in difficult
     cases by factors 2 - 10  !!!

an iterative diagonalization: which speeds up larger cases by a factor 3

a charge density extrapolation (which speeds up min_lapw by another factor 3

++++

I really don't understand why anybody would still use WIEN2k_04, except
he does only very small and easy calculations.

PS: I'll release in the next days WIEN2k_08 with some important fixes (in
particular for the new features mentioned above).

Yongsheng Zhang schrieb:
> Dear all,
> 
> Now I try to understand case.inst file. In my case.inst file, it is,
> 
> Pd
> Kr 3 5
> 4, 2,2.0  N
> 4, 2,2.0  N
> 4,-3,3.0  N
> 4,-3,2.0  N
> 5,-1,1.0  N
> 5,-1,0.0  N
> 
> In the second line, "Kr 3 5", it is no problem to understand "Kr" and
> "3", which are well defined in the usersguide. But for the number "5",
> there is no any explanation in the usersguide. Would you please tell me
> its meaning?
> BTW: My wien2k version is WIEN2k_04.6.
> 
> Thanks and regards,
> Zhang
> 

-- 

                                       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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