GPAW with Hirshfeld analysis

Python framework for working with atomic configurations, potentials, and algorithms.

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wojciech
Posts: 2
Joined: Fri Feb 19, 2016 6:24 pm

GPAW with Hirshfeld analysis

Post by wojciech » 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

wojciech
Posts: 2
Joined: Fri Feb 19, 2016 6:24 pm

Re: GPAW with Hirshfeld analysis

Post by wojciech » Fri Feb 19, 2016 9:36 pm

Hi again,

Delete this post please. Answer was obvious:



print cc.get_effective_volume_ratios()



sorry for spoiling forum,

Regards,

Wojciech

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