[Octopus-users] Time propogation problems
micael at teor.fis.uc.pt
Wed Feb 3 09:54:12 WET 2010
Could you tell us which version of octopus and APE you are using? If
you are using octopus-3.2.0 and ape-1.0.1 then the problem is very
likely in the UPF format. In that case, using the development version of
APE should fix the problem.
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
> ConvAbsDens = 1e-4
> PPScheme = tm
> 0 | 2.2
> 1 | 3.0
> 2 | 1.2
> 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.
> Robertson Burgess
> University of Newcastle, Australia
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> Octopus-users at tddft.org
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