[Wien] Volume optimizer for orthorhombic structre

[Laurence Marks]

In which case you have two options:
a) Use more and/or faster computers/cores
b) Reduce the accuracy of the calculation. A common mistake is to use
an RKMAX of 7 with small RMTs, whereas one should somewhat scale as
RKMAX/min(RMT). Warning: it is not exactly this and one has to
increase slightly for small RMT's, i.e. the real relationship is more
like

RKMAX_use = A+(7-A)*min(RMT)/2.0

where A is something like 1-2 in my experience

WARNING: Do your own tests for this.

2011/11/10 Viktor Zano <zanov at bgu.ac.il>:
> Hi, prof. Marks
> I use  iterative diagonalization as a stranrd. And indeed it shortens the
> time (24 hr perpoint is with  iterative diagonalization)
> Thanks. Victor
>
> ----- Original Message -----
> From: Laurence Marks <L-marks at northwestern.edu>
> Date: Thursday, November 10, 2011 1:06
> Subject: Re: [Wien] Volume optimizer for orthorhombic structre
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>
>> 2011/11/9 Viktor Zano <zanov at bgu.ac.il>:
>> > Dear Wien2k users
>> > I have to do a volume optimizer for orthorhombic structure,
>> without keeping
>> > the ratio a/b/c constant, so this is 3D problem.
>> > It is a large cell with heavy atoms,so each point takes more
>> than 24 hours.
>> > I can do it either manualy or automaticaly.
>> > Does anyone have a good idea how to save calculations time?
>>
>> Use iterative diagonalization.
>>
>> > Your help is needed!
>> > Thanks, Victor
>> >
>> > ____________________________
>> > Victor Y. Zenou
>> > PhD student
>> > Department of Materials Engineering
>> > BGU‎
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >
>> >
>>
>>
>>
>> --
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu 1-847-491-3996
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought"
>> Albert Szent-Gyorgi
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> ____________________________
> Victor Y. Zenou
> PhD student
> Department of Materials Engineering
> BGU‎
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi