[ase-users] VASP in ASE

[Marcin Dulak]

Hi,

if fact vasp uses non-recommended potentials for more elements, so it's good
to set the 'setups' parameter for vasp calculator to the "most accurate 
ones":
        parameters['setups'] = {
            'B':'_h', 'C':'_h', 'N':'_h', 'O':'_h', 'F':'_h',
            'H':'_h',
            'Li': '_sv', 'Be': '_sv',
            'Na': '_sv', 'Mg': '_pv',
            'K': '_sv', 'Ca': '_sv',
            'Rb': '_sv', 'Sr': '_sv',
            'Cs': '_sv', 'Ba': '_sv',
            'Sc': '_sv',
            'Ti': '_pv', 'V': '_pv', 'Cr': '_pv', 'Mn': '_pv',
            'Fe': '_pv', 'Ni': '_pv', 'Cu': '_pv',
            'Y': '_sv',
            'Zr': '_sv', 'Nb': '_pv', 'Mo': '_pv', 'Tc': '_pv',
            'Ru': '_pv', 'Rh': '_pv', 'Pd': '_pv',
            'Hf': '_pv', 'Ta': '_pv', 'W': '_pv', 'Re': '_pv',
            'Os': '_pv',
            'Al': '_h',  'Si': '_h', 'P': '_h', 'S': '_h', 'Cl': '_h',
            'Ga': '_h', 'Ge': '_h',
            'In': '_d', 'Sn': '_d',
            'Tl': '_d', 'Pb': '_d', 'Bi': '_d',
            }
The page http://cms.mpi.univie.ac.at/vasp/vasp/_elements.html says:
" Since computers are becoming ever more powerfull, we recommend to use 
the more accurate potentials whenever possible."
I would recommend also to use:
        parameters['lscalapack'] = False # sometimes scalapack fails
        parameters['ialgo'] = 48 # otherwise it fails sometimes for 
light elements

Best regards,

Marcin

Jon Bergmann Maronsson wrote:
> Hi
>
> I am starting to try VASP within ASE.
> I ran into a problem with pseudopotentials for Sr. The one I need is
> labeled Sr_sv and there is none labeled only Sr. I always get an error
> message saying the PP cannot be found.
> Is there a way to either:
>
> 1) load my own POTCAR file and skip the automatic generation?
> (read_potcar() doesn't seem to do the trick)
> 2) tell ASE to load the Sr_sv file?
>
> best regards
> Jon Bergmann
>
> PS: The error
>
>   1 Traceback (most recent call last):
>   2   File "run.py", line 33, in ?
>   3     qn.run(fmax = 0.001)
>   4   File "/home/camp/jber/opt/ase.current/ase/dimer.py", line 1015, in run
>   5     f = self.atoms.get_forces()
>   6   File "/home/camp/jber/opt/ase.current/ase/dimer.py", line 645,
> in get_forces
>   7     self.calculate_real_forces_and_energies(**kwargs)
>   8   File "/home/camp/jber/opt/ase.current/ase/dimer.py", line 631,
> in calculate_real_forces_and_energies
>   9     self.forces0 = self.atoms.get_forces(**kwargs)
>  10   File "/home/camp/jber/opt/ase.current/ase/atoms.py", line 558,
> in get_forces
>  11     forces = self._calc.get_forces(self)
>  12   File "/home/camp/jber/opt/ase.current/ase/calculators/vasp.py",
> line 531, in get_forces
>  13     self.update(atoms)
>  14   File "/home/camp/jber/opt/ase.current/ase/calculators/vasp.py",
> line 252, in update
>  15     self.calculate(atoms)
>  16   File "/home/camp/jber/opt/ase.current/ase/calculators/vasp.py",
> line 379, in calculate
>  17     self.initialize(atoms)
>  18   File "/home/camp/jber/opt/ase.current/ase/calculators/vasp.py",
> line 365, in initialize
>  19     raise RuntimeError('No pseudopotential for %s!' % symbol)
>  20 RuntimeError: No pseudopotential for Sr!
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
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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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