[Octopus-users] user_defined species
acastro at bifi.es
Thu Apr 29 09:38:08 WEST 2010
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
2010/4/28 David Strubbe <dstrubbe at berkeley.edu>:
> As far as I know this is not implemented in the code, although it seems like
> a good idea for the future.
> 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.
>> Octopus-users mailing list
>> Octopus-users at tddft.org
> Octopus-users mailing list
> Octopus-users at tddft.org
Dr. Alberto Castro
Instituto de Biocomputación y Física de Sistemas Complejos (BIFI),
Mariano Esquillor Gómez s/n,
50018 Zaragoza, España.
Tel: +34 976761000 (extension 5411)
Fax: +34 976762990
email: acastro at bifi.es
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