[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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