[ase-users] Read only atom positions from CHGCAR file
fabian
Fabian.T89 at web.de
Mon May 15 14:36:57 CEST 2017
Dear all
Ist it possible to directly only read the atomic positions from a CHGCAR
file?
from ase.calculators.vaspimport VaspChargeDensity
from ase.ioimport read, write
from ase.atomsimport Atoms
CHGDATA= VaspChargeDensity('CHGCAR')
atoms= CHGDATA.atoms
does work but
atoms = VaspChargeDensity.atoms('CHGCAR')
does not work obviously. I would like to avoid to read the complete and large CHGCAR file for
a small script i am working on.
All the best
Fabian
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