How about this little interface for VASP calculations?
This is part of a project I have to include calculation and results viewing of uspex structure predictor software.
For VASP, I tried to keep it simple: the executable and mpirun are detected by gdis (as long as they are called "vasp" and "mpirun") in the usual way:
The interface is located in the Tools/Computation/VASP.. menu.
I add the possibility to use a simple interface in order to start with "not-so-stupid" parameters, when little is known about the system:
And the pseudopotential interface allows to either load a previously prepared (POTCAR) file or to generate one, using "flavors" (in the following example a Ga pseudopotential that include the semi-core d electrons as valence), given a directory containing pseudopotential database is provided:
The rest of the interface is straightforward parameters from VASP inputs.
For calculation itself I use the GDIS task interface:
In the future, I will hopefully move to the GDIS job interface (when it is ready) to be able to remotely launch calculation.
Should you have any questions, please let me know,
Dear Prof. Rohl,
How about this little interface for VASP calculations? This is part of a project I have to include calculation and results viewing of uspex structure predictor software.
For VASP, I tried to keep it simple: the executable and mpirun are detected by gdis (as long as they are called "vasp" and "mpirun") in the usual way:
The interface is located in the Tools/Computation/VASP.. menu.
I add the possibility to use a simple interface in order to start with "not-so-stupid" parameters, when little is known about the system:
And the pseudopotential interface allows to either load a previously prepared (POTCAR) file or to generate one, using "flavors" (in the following example a Ga pseudopotential that include the semi-core d electrons as valence), given a directory containing pseudopotential database is provided:
The rest of the interface is straightforward parameters from VASP inputs.
For calculation itself I use the GDIS task interface:
In the future, I will hopefully move to the GDIS job interface (when it is ready) to be able to remotely launch calculation.
Should you have any questions, please let me know,
Sincerely,