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

[root]

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>

> 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 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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