[ase-users] VASP in ASE

[Jon Bergmann Maronsson]

Hi

Thanks for the information.

More out of curiosity. Is it possible to use your own POTCAR file?

best regards
Jon Bergmann

On Wed, Jan 5, 2011 at 11:06 AM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk> wrote:
> 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!
>> _______________________________________________
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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
>
> ***********************************
>
>