[Wien] New Version WIEN2k_07.3

[Peter Blaha]

Dear WIEN2k users,

A new MAJOR upgrade of WIEN2k is available and highly recommended for ALL 
WIEN2k users.

There are significantly improvements in ALL scf-programs and for structural 
optimizations. Depending on your task speedup may reach an order of magnitude !

new " iterative diagonalization " in lapw1 (run_lapw -it). Speeds-up 
diagonalization "significantly" (factor 5). (samll case.in1 modification for 
optimal performance, will be done automatically with new init_lapw)

greatly improved mixer (Multi-Secant method, contributed by L.Marks !!!). Leads 
to full convergence in at least 30-50% less cycles, is VERY stable, even for 
very "bad" magnetic cases it converges in 30 cycles, where the old mixer did 
"not" converge at all (or only with hundreds of iterations and many tricks...). 
modify case.inm to (there's probably no need for any modifications anymore):
MSEC1  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.40            mixing FACTOR for BROYD/PRATT scheme
1.00  1.00      PW and CLM-scaling factors
9999  8         idum, HISTORY


structure optimization: "min_lapw -ex" charge density extrapolation  for new 
geometry. Saves about 50% of scf cycles (together with new dstart program)

New mpi-parallel version (lapw0_mpi, lapw1_mpi, lapw2_mpi) scales very well 
even for medium size cases (NMAT>4000) and can be used whenever you have more 
cpus than k-points and at least Gbit network.

w2web has been adapted and greatly improved (structure generation using xyz 
files, init_lapw (batch mode), tasks (support for more complicated options, 
spin-orbit,...)

various other speedups, bugfixes and improvements.

Please have a look into the new UG for a more detailed description.

Best regards
-- 

                                       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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