[ase-users] VASP in ASE

[Marcin Dulak]

Hi,

Jon Bergmann Maronsson wrote:
> Hi
>
> Thanks for the information.
>
> More out of curiosity. Is it possible to use your own POTCAR file?
>   
it's possible; vasp potentials are arranged under the ${VASP_PP_PATH} 
directory in subdirectories:
potpaw
potpaw_GGA
potpaw_PBE
And the POTCAR files are, for example in potpaw_PBE/O_h/POTCAR.Z (for 
"hard" oxygen setup).
You need to create such directory structure somewhere and set the 
VASP_PP_PATH variable.

Marcin
> 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!
>>> _______________________________________________
>>> ase-users mailing list
>>> ase-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>>
>>>
>>>       
>> --
>> ***********************************
>>
>> 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
>>
>> ***********************************
>>
>>
>>     
>
>   

-- 
***********************************
 
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

***********************************