[Octopus-users] Time propogation problems

[Micael Oliveira]

  Just a couple of things I forgot to mention in my previous mail. In 
the APE input file, you should decrease the value of ConvAbsDens, 
because it is defined in a slightly different way than in octopus and 
1e-4 is a bit too large (the default value should be OK). In the gold 
clusters paper we did no mention the cut-off radii used for the 
pseudopotential, but I guess that could be useful for your tests. So 
here there are:

%PPComponents
   0  | 2.47
   1  | 2.98
   2  | 2.00
%


  Micael

On 02/02/2010 11:58 PM, Robertson Burgess wrote:
> Dear Octopus Users,
>
> I've just ran the time propogation using the PSF psuedopotential that comes with Octopus. My absorption cross section now matches well with the calculation I did earlier that did not use symmetry. My non-physical results must therefore be originating from my psuedopotential and not my symmetry calculations.
>
> Here is the input that I'm using to generate my pseudopotentials. I'm attempting to follow the methods outlined in Engel et. al. Phys Rev B 63, 125121 (2001) which were also used in the paper by Castro et. al.  JCP 129, 144110 (2008):
>
> Title = "Au"
> CalculationMode = pp
> Verbose = 30
>
> WaveEquation = dirac
>
> NuclearCharge=79
>
> ConvAbsDens = 1e-4
> Mixing=0.3
> MaximumIter=300
>
> PPOutputFileFormat=upf
>
> PPScheme = tm
>
> %PPComponents
>   0 | 2.2
>   1 | 3.0
>   2 | 1.2
> %
>
> %Orbitals
>   "Xe"
>   4 | 3 |  7 | 7
>   5 | 2 |  5 | 5
>   6 | 0 |  1 | 0
>   6 | 1 |  0 | 0
> %
>
> Any help in letting me know what I'm missing from this would help immensely.
>
> Sincerely,
> Robertson Burgess
> University of Newcastle, Australia
>
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