[Wien] mixing vs. lapw2 CPU time

[Steven Homolya]

On Wed, 20 Aug 2003, Peter Blaha wrote:

> Most likely the different times come from   TOT  vs. FOR in the two case.in2(c)
> files.

Thank you. Yes, the first line of the case.in2 file with less mixing does 
begin with FOR while the other is TOT.

It'd be nice to have a comprehensive description of all input files used 
by all

> (Once you converge with  run_lapw -fc 1     FOR will be put into case.in2
> in the last iteration (and lapw2 takes longer).
> However, the next time you restart an scf cycle, you should do it with
> 
> run_lapw -I -fc 1
> 
> and the -I changes FOR back to TOT, making lapw2 fast again.
> 

I'm not sure what you mean. Should I converge for charge & energy 
first, and then for force? For both cases I just ran a single run_lapw 
command:

run_lapw -i 40 -ec 0.0001 -cc 0.0001 -fc 0.5

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