[Wien] -NI switch in mini

[Peter Blaha]

I doubt your analysis.   min does not even know if you run mpi parallel 
or not.

min   NEVER runs    x dstart,
but eventually      x dstart -super (without -NI). This is NOT a new 
initialization for the scf cycle.

the   -NI switch  also avoids removing case.tmpM  (the 
minimization-history - similar to the broyd* files of run_lapw)

PS: For a structural optimization I would NOT use 100 geometry steps and 
save only every 10 steps. Usually in much fewer steps you should get a 
decent geometry.

PPS: check the :log file. You can see which programs are called with 
which options.

Am 22.10.2010 18:43, schrieb Kakhaber Jandieri:
> Dear wien2k users,
>
> I cannot re-run structural optimization without initialization.
> When I use "mini.position" from w2web graphical interface, the "-NI"
> switch works properly, but when I run MPI-paralleized optimization task
> on the cluster using *.csh script, "-NI" has no effect.
>
> So the results of the different commands in my *.csh script:
>
> min -i 100 -s 10 -j 'run_lapw -p -I -i 40 -ec 0.001 -fc 1.0 -cc 0.001'
>
> and
>
> min -NI -i 100 -s 10 -j 'run_lapw -p -I -i 40 -ec 0.001 -fc 1.0 -cc 0.001'
>
> are exactly the same - DSTART is performed prior scf cycle.
> Ofcourse this is not what I want. The maximal time limit on our cluster
> is 240h and for large surface calculations I am forced to interrupt and
> continue the same task several times.
>
> I will be extremely thankfull for any advices and suggestions.
>
>
> Dr. Kakhaber Jandieri
> Department of Physics
> Philipps University Marburg
> Tel:+49 6421 2824159 (2825704)
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671