[ase-users] Idea for improvement: ase.calculators.vasp.vasp ... VaspChargeDensity for VASP potentials

[Jürgen Spitaler]

Dear ASE developers,

the vasp calculator contains the class VaspChargeDensity. Since VASP has the same file format for charge densities (stored in the CHGCAR) and potentials (stored in LOCPOT), this class can in principle also be used for reading potentials from the file vasp file LOCPOT.
However, potentials in VASP are stored in a particular way, namely as "(charge density) times (unit cell volume)". In the ASE routine VaspChargeDensity this is accounted for by dividing the values from the charge-density file by the volume (line 1377: "chg /= volume)".
When dealing with potentials, however, no such division should be done.

My suggestion: Can you create a new class "VaspPotential" which is identical to "VaspChargeDensity", just with the line "chg /= volume" removed (and the comments adapted to potentials)?

Best,
Jürgen

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Dr. Jürgen Spitaler
Gruppenleiter / Group Leader Atomistic Modeling
Materials Center Leoben Forschung GmbH (MCL)
Roseggerstraße 12
A-8700 Leoben

Tel.: +43 3842 45922 - 70
Fax.: +43 3842 45922 - 500
Email: juergen.spitaler at mcl.at<mailto:juergen.spitaler at mcl.at>
www.mcl.at<http://www.mcl.at>


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