[Octopus-users] casida linear response calculation

[Kilian Rambach]

Hi Xavier,
thanks for your answer.
There is also a line in the input-file "unocc_states_EigenSolverMaxIter = 1000",I think this effects probably only the execution of the CalculationMode with this label.
Perhaps you want to write this also in the documentation?

Best regards
Kilian



Xavier Andrade <xavier at tddft.org> schrieb am 26.10.2007 22:53:21:
> 
> Hi Kilian,
> 
> Yes, you are right, this tells octopus to run three times in different
> modes. The second line is a label that is prefixed to the directories
> generated in the runmode and the third line and specifies the order of
> execution of the calculation modes (the 2nd and 3rd lines are optional). I
> will add this to the documentation of that variable.
> 
> In any case I think is simpler to run just one mode per invocation, i.e.
> 
> CalculationMode=gs
> 
> run octopus, then
> 
> CalculationMode=unocc
> 
> and finally
> 
> CalculationMode=casida
> 
> .
> 
> Cheers,
> 
> Xavier
> 
> 
> On Fri, 26 Oct 2007, Kilian Rambach wrote:
> 
> > Hi,
> > I want to do a linear response calculation in order to get the excitation energies of my system.
> > In the manual the file SHARE/testsuite/finite_systems_3d/10-casida.01-N2.inp is listed as an example.
> >
> > What does the block
> > %CalculationMode
> > gs | unocc | casida
> > "ground_state_" |  "unocc_states_" | "lrtddft_"
> > 1 | 2 | 3
> > %
> >
> > in this file mean?
> > I think the first line tells octopus to run three times with different CalculationmMdes, but what does
> > especially the last line 1|2|3 mean?
> >
> > Unfortunately I couldn't find the description of the CalulationMode-block anywhere in the documentation.
> >
> > Thank's for an answer.
> > Best regards
> > Kilian
> > __________________________________________________________________________
> > Erweitern Sie FreeMail zu einem noch leistungsstärkeren E-Mail-Postfach!
> > Mehr Infos unter http://produkte.web.de/club/?mc=021131
> >
> >
> > _______________________________________________
> > Octopus-users mailing list
> > Octopus-users at tddft.org
> > http://www.tddft.org/mailman/listinfo/octopus-users
> >
> 
__________________________________________________________________________
Erweitern Sie FreeMail zu einem noch leistungsstärkeren E-Mail-Postfach!		
Mehr Infos unter http://produkte.web.de/club/?mc=021131