### GPAW with Hirshfeld analysis

Posted:

**Fri Feb 19, 2016 6:40 pm**Hi all,

This is my first post and I don't know if I'm in right place for asking such kind of question so please, be patient.

I'm trying to perform Hirshfeld volumes analysis via ASE/GPAW. I writed input code for first test. GPAW performed calculations but I can't see Hirshfeld volumes in the output. Any ideas?

#!/usr/bin/python

#from gpaw.output import PAWTextOutput

#=============================================================================

from gpaw import GPAW

from ase.visualize import view

from ase.io import read

from gpaw.analyse.hirshfeld import HirshfeldPartitioning

#=============================================================================

atoms = read('neon_dim.xyz')

atoms.center( vacuum = 2 )

#view( atoms )

calc=GPAW(

xc='PBE',

mode='lcao',

txt='neon_dim.log',

basis='dzp',

h=.2,

#verbose=1

)

atoms.set_calculator(calc)

atoms.get_potential_energy() # Calculate the total energy

cc = HirshfeldPartitioning(calc)

atoms.set_calculator(cc)

cc.get_effective_volume_ratios()

Regards,

Wojciech

This is my first post and I don't know if I'm in right place for asking such kind of question so please, be patient.

I'm trying to perform Hirshfeld volumes analysis via ASE/GPAW. I writed input code for first test. GPAW performed calculations but I can't see Hirshfeld volumes in the output. Any ideas?

#!/usr/bin/python

#from gpaw.output import PAWTextOutput

#=============================================================================

from gpaw import GPAW

from ase.visualize import view

from ase.io import read

from gpaw.analyse.hirshfeld import HirshfeldPartitioning

#=============================================================================

atoms = read('neon_dim.xyz')

atoms.center( vacuum = 2 )

#view( atoms )

calc=GPAW(

xc='PBE',

mode='lcao',

txt='neon_dim.log',

basis='dzp',

h=.2,

#verbose=1

)

atoms.set_calculator(calc)

atoms.get_potential_energy() # Calculate the total energy

cc = HirshfeldPartitioning(calc)

atoms.set_calculator(cc)

cc.get_effective_volume_ratios()

Regards,

Wojciech