[ase-users] Fooling ASE to just write the input files...

[Marcin Dulak]

Hi,

the ase has been updated in revision 
https://trac.fysik.dtu.dk/projects/ase/changeset/2211/trunk/ase/calculators/vasp.py
You just need to install the latest version, as described at: 
https://wiki.fysik.dtu.dk/ase/download.html#latest-development-release

Best regards,

Marcin

root wrote:
> Hi Jonas,
>
> Can you explain how you updated the interface? I want to use your way 
> to generate the input files, however, I have no idea how you modified 
> the source code and where to find it.
> Thanks a lot.
>
>
> 2011/6/30 Jonas Björk <jonbj at ifm.liu.se <mailto:jonbj at ifm.liu.se>>
>
>     Hi again,
>
>     I updated the interface, now it is enough to do:
>
>     atoms = Atoms(...)
>     calc = Vasp()
>     calc.initialize(atoms)
>
>     and the POSCAR, POTCAR, KPOINTS and INCAR files will be generated.
>
>     Cheers,
>     Jonas
>
>     On Jun 30, 2011, at 6:00 PM, Jonas Björk wrote:
>
>     > Hi Chaitanya!
>     >
>     > You could try something like (assuming also the rest of you code
>     is included)
>     >
>     > calc.initialize(atoms)
>     > vasp.write_vasp('POSCAR', calc.atoms_sorted, symbol_count =
>     calc.symbol_count)
>     > calc.write_incar(atoms)
>     > calc.write_kpoints()
>     > calc.write_potcar()
>     >
>     > Cheers,
>     > Jonas
>     >
>     >
>     > On Jun 30, 2011, at 4:44 PM, Chaitanya Krishna wrote:
>     >
>     >> Hello,
>     >>
>     >> I am wondering if there is a way to fool ASE into just writing the
>     >> input files without actually starting a calculation. I would
>     basically
>     >> first like to set up all my files, manually check if everything
>     is Ok
>     >> and then start the calculation myself. I haven't been able to
>     figure
>     >> out how to do this yet.
>     >>
>     >> Any help is appreciated. I include a sample script that I have
>     written
>     >> at the end.
>     >>
>     >> Best regards,
>     >> Chaitanya
>     >>
>     >> from ase.lattice.spacegroup import crystal
>     >> from ase.io <http://ase.io> import vasp
>     >> from ase.calculators.vasp import Vasp
>     >>
>     >> a = 3.9236
>     >> pt = crystal('Pt', [(0, 0, 0)], spacegroup=225,
>     cellpar=[a,a,a,90,90,90])
>     >> print pt
>     >>
>     >> vasp.write_vasp('POSCAR', pt, direct=True, sort=True)
>     >> calc = Vasp(prec='Accurate', xc='PW91', lreal=True,
>     kpts=(10,10,10))
>     >> pt.set_calculator(calc)
>     >>
>     >> # How do I just write the input files without actually starting
>     a calculation?
>     >> # pt.get_potential_energy()
>     >>
>     >> --
>     >> 42
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>     >
>     >
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>
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-- 
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Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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