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[Licence| Download | New Version Template] afab_v1_0.tar.gz(80641 Kbytes)
Manuscript Title: ES2MS: An interface package for passing self-consistent charge density and potential from Electronic Structure codes To Multiple Scattering codes
Authors: Xu Junqing, Calogero R. Natoli, Peter Krüger, Kuniko Hayakawa, Didier Sébilleau, Li Song, Keisuke Hatada
Program title: ES2MS-1.0
Catalogue identifier: AFAB_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 203(2016)331
Programming language: Fortran 90, FORTRAN 77.
Computer: Any.
Operating system: Linux, Mac OSX, Windows.
RAM: Several hundred Mega Bytes
Keywords: Multiple Scattering, VASP, self-consistent, Poisson equation.
Classification: 7.2.

Nature of problem:
Reconstruction of full-potential for Multiple Scattering codes from external charge densities, data transformation between cartesian supercell mesh onto radial meshes of real space cluster.

Solution method:
The pseudo-potential and the all-electron charge density from a Projecter-Augmented-Wave electronic structure method (here: VASP) are read. Inside the augmentation spheres, the charge density is interpolated onto the radial mesh of the Multiple Scattering code. The all-electron full-potential is obtained by solving the Poisson equation with proper boundary conditions on the surface of the spheres as given by the pseudopotential. Outside the spheres, the charge density and potential are interpolated from the cartesian mesh onto the radial mesh. By rotating and shifting the coordinates of the cluster used in the Multiple Scattering code, the code finds the corresponding point in the unit cell of the Electronic Structure code.

Running time:
A few tens of seconds