[Wien] actual value of RKmax

[Javad Hashemifar]

Dear Andrei,
Thanks for the clear explanations,
Regards,
Javad
--- Andrei Postnikov <apostnik at uni-osnabrueck.de> wrote:
> Javad,
> 
> If you are serious about comparing the energies
> of different systems/phases, you should of course try to increase
> input RKmax in order to make sure
> that the DIFFERENCE is energies you care about
> has CONVERGED in RKmax (also GMax and k-mesh)
> to the accuracy which is relevant to you;
> once this happened, the exact input value of RKmax
> is no more important.
> 
> Without such convergency, if you somehow enforce the same RKmax
> for your compared phases, you'll have no guarantee how
> accurate your energy difference will be.
> 
> Particularly in the volume optimization, one may sometimes get
> kinks in the volume curve due to stepwise change of Kmax or Gmax
> at some volumes; before comparing different phases, you should
> increase the cutoffs enough to suppress such kinks.
> 
> Andrei
> 
>  +-- Dr. habil. Andrei Postnikov ----- Tel. +49-541-969.2377 -- Fax .2351
> ---+
>  | Universitaet Osnabrueck - Fachbereich Physik, D-49069 Osnabrueck, Germany
> |
>  +-- apostnik at uos.de --------- http://www.home.uni-osnabrueck.de/apostnik/
> --+
> 
> On Thu, 8 Apr 2004, Javad Hashemifar wrote:
> 
> | > actual value, of course.
> |
> | Thanks Kevin for the answer,
> | But the problem is that durnig the volume-optimization we are are comparing
> the
> | total energy of similar systems with different value of actual RKmax !!!
> | however the input value of RKmax is the same for different vilumes.
> |
> | any other comments ??
> | bests.
> | Javad
> |
> | >
> | > Kevin.
> | >
> | >
> | > 	-----Oorspronkelijk bericht-----
> | > 	Van: Javad Hashemifar [mailto:s_javad at yahoo.com]
> | > 	Verzonden: do 4/8/2004 11:00
> | > 	Aan: wien at zeus.theochem.tuwien.ac.at
> | > 	CC:
> | > 	Onderwerp: [Wien] actual value of RKmax
> | >
> | >
> | >
> | > 	Dear Wien Users,
> | > 	I have a question about the meaning of "Actual RKmax"
> | > 	It is clear that the total energy of two similar systems can be compared
> if
> | > 	they were obtained using the same RKmax, however it is not clear that
> input
> | > 	value of RKmax (in case.in1) should be the same or the Actual value of
> RKmax
> | > 	(parameter :RKM in the scf file).
> | > 	Any comments will be appreciated.
> | >
> | > 	Best regards,
> | > 	Javad Hashemifar
> | >
> | > 	=====
> | >
> | >
> |
>
-------------------------------------------------------------------------------
> | > 	Javad Hashemifar                                      phone :
> ++49-30-8413
> | > 4804
> | > 	Permanent : Physics Department, Isfahan University of Technology,
> Isfahan,
> | > Iran
> | > 	Current : Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195 Berlin,
> | > Germany
> | > 	e-mails:  hashemi at fhi-berlin.mpg.de          &
> | > hashemifar at ph.iut.ac.ir
> | >
> | >
> |
>
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