[Wien] mixing vs. lapw2 CPU time

[Steven Homolya]

Dear Wien users,

Q: Why does changing the value of the broyd mixing parameter make a big
difference to the CPU time used by lapw2?

I have two identical cases, except that one has BROYD=0.4 and doesn't 
convere, while the other has BROYD=0.1 and does converge. 

The curious thing is that with the smaller mixing parameter lapw2 takes 
over 2 times longer, and is the most time-consuming step of each SCF 
cycle.

I have 10 atoms (6 non-equiv.) in a long (38 bohr) and skinny (5 x 5 
bohr^2) primitive unit cell.

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3694
Fax: +61 3 9905 3637