[Wien] -NI switch in mini

[Kakhaber Jandieri]

Dear Prof. Blaha,

Quoting Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> 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.

If I understood correctly,  without -NI min runs x dstart -super and  
with -NI min does not run dstart at all. Am I right?

> This is NOT a new initialization for the scf cycle.

Could you explain in more details, please.
Does it mean that x dstart -super will not change case.clmsum file?
will the task continue to converge from the level already reached  
during the scf cycles before the crash, or everything will begin from  
the begining?


> 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.

Thank you very much for the advice.

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

I checked the log file. In both cases (with -NI and without -NI) min  
runs dstart -super before lapw0.
Is it normal?

I am looking forward for your additional advices and explanations.
Thank you once again.


>
> 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)
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> -- 
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



Dr. Kakhaber Jandieri
Department of Physics
Philipps University Marburg
Tel:+49 6421 2824159 (2825704)