[Octopus-users] Fluorine: missing species
bo222 at cam.ac.uk
Fri Apr 23 18:45:16 WEST 2010
Thank you for your prompt reply. I've had a look at the input file she
is using and it would appear that the problem is that the species is not
being declared. The potential is of the same kind as those found on the
/share/octopus/PP/PSF directory, which is where I copied the file,
hoping it would get automatically recognized. What does the species
block look like? I had a look at the input file on*
/share/octopus/samples/Na2*, but it doesn't have an example of such a block.
On 23/04/2010 14:32, Xavier Andrade wrote:
> Hi Bernardo,
> Can you be more specific? What are you currently doing to include the
> species? What kind of pseudopotential are you using? What is the exact
> error octopus gives you?
> In general to use a pseudopotential you have to put the file in the
> directory where you run octopus and declare it in the input file using
> the species block. The extension of the file will depend on the type
> of pseudopotential.
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