[Octopus-users] user_defined species

[Alberto Castro]

Hi,

There is "species_from_file" option which is implemented. But the file
should be generated by octopus in a previous run. It was implemented
for some exotic runs in which the external potential is the Hartree
potential of a previous run. So the file should have exactly the same
structure as the output files generated by octopus. This is of course
a bit cumbersome, since you would have to dig in the code to learn
about the structure of the files, but at the moment there is no other
choice.

Cheers, Alberto.

2010/4/28 David Strubbe <dstrubbe at berkeley.edu>:
> Eylul,
> As far as I know this is not implemented in the code, although it seems like
> a good idea for the future.
> David
>
> On Wed, Apr 28, 2010 at 6:02 AM, Eylul Bulut <eylulbulut07 at gmail.com> wrote:
>>
>> Dear All,
>>
>> I'm new to octopus and have been playing around with it on the ground
>> state DFT
>> calculation of 2D quantum dot (sphererical/rectangular shaped) systems.
>> I want to define Specie with user defined potential where the external
>> potential would be
>> read from a file.
>> Can anybody tell me how should be the structure/type of the Vext_file and
>> how to read it from inp file?
>>
>> Thanks in advance.
>> Eylul
>>
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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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