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ES2MS: An interface package for passing self-consistent charge density and potential from Electronic Structure codes To Multiple Scattering codes
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DOI：10.1016/j.cpc.2016.02.031.png)
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Abstract
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We present an interface package, called ES2MS, for passing self-consistent charge density and potential from Electronic Structure (ES) codes To Multiple Scattering (MS) codes. MS theory is based on the partitioning of the space by atomic-size scattering sites, so that the code provides the charge densities and potentials for each scattering site. For pseudo potential codes, the interface solves Poisson equation to construct the all-electron potential on the radial mesh which is used to solve the transition operators (T-matrix) and Green's functions in MS codes. We show the algorithm of the interface and the example for X-ray absorption spectra of graphene. Program summary Program title: ES2MS-1.0 Catalogue identifier: AFAB_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AFAR_v1_01tml Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3351816 No. of bytes in distributed program, including test data, etc.: 82576761 Distribution format: tar.gz Programming language: Fortran 90, FORTRAN 77. Computer: Any. Operating system: Linux, Mac OSX, Windows. RAM: Several hundred Mega Bytes 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 Projector-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 Mqltiple Scattering code, the code finds the corresponding point in the unit cell of the Electronic Structure code. Additional comments: !!!!! The distribution file for this program is over 82 Mbytes and therefore is not delivered directly when download or Email is requested. Instead a html file giving details of how the program can be obtained is sent. !!!!! Running time: A few tens of seconds (C) 2016 Published by Elsevier B.V.
Keywords:
Multiple Scattering
VASP
Self-consistent
Poisson equation
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