[Octopus-users] Fluorine: missing species

[Alberto Castro]

Hi,

You can check the documentation of the Species block at:

http://www.tddft.org/programs/octopus/doc/3.2.0/html/

You can also see examples of use of that variable in the testsuite
directory (which is by the way the best place to look for example of
use of octopus).

Cheers,

Alberto.

2010/4/23 Bernardo Ochoa <bo222 at cam.ac.uk>:
> Hi Xavier,
>
> 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.
>
> Cheers,
> ~Bernardo
>
> 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.
>
> Cheers,
>
> Xavier
>
>
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>
>



-- 
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Dr. Alberto Castro

Instituto de Biocomputación y Física de Sistemas Complejos (BIFI),
Edificion I+D,
Mariano Esquillor Gómez s/n,
50018 Zaragoza, España.

Tel:   +34 976761000 (extension 5411)
Fax:   +34 976762990
skype: alberto_c_barrigon
email: acastro at bifi.es
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