Some ideas for common input/output formats for the MS codes Keisuke Hatada Dipartimento di Fisica, Università Camerino.

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Presentation transcript:

Some ideas for common input/output formats for the MS codes Keisuke Hatada Dipartimento di Fisica, Università Camerino

Construction of general interface/platform MSNano GUI MSNano codes Inputs Electronic structure codes outputs MSNano outputs Original outputs Chose and run a code Input Output MSNano inputs

The interface translates inputs of MSNano codes and output of electronic structure codes. The output will be, original, common and input for other codes.

Ideas around

Input files

Coordinate 1) Coordinate of atomic position k-space real space Cartesian x,y,z (PDB) radial coordinates (OpenBabel can handle it in the interface) 2) for movement of atoms, MXAN uses tag for atoms. Ex.) fixed atom “0”, moving atom “1”, moving with the atom “1” as group “-1” 3) displacement parameters, ex. Debye-Waller factor 4) MT radius and overlapping

More specialized inputs T-matrix/phase shift Phagen (MsSpec,GNXAS,MSPHD) FPMS (MsSpec) : future Phagen, T-matrix and radial integral generator with full potential required info : definition of T-matrix, spherical harmonics order of array for l,m ingoing or outgoing boundary condition kinetic energy with channel (future) Transition dipole, quadruple, Coulomb matrix Free propagator (KKR factor) definition of G_LL’ (phase factor is important for NMT) basis of G_LL’, screened one, by Wanier, Hydrogenic, anything else

Interface for extracting data from electronic structure codes Charge density (mesh radial around core of atom) radial wave functions of initial state coefficients and basis functions (plane wave, atomic orbital, slater,) Potential (Coulomb potential, static xc pot) Mean square displacement (Abinit,PWSCF) Total energy (chemical shift )

Input interface for output of electronic structure codes Molecular Dynamics (DFT, QM/MM) : reading structure done for MXAN LMTO done for MCMS, Phagen (MsSpec), FPMS VASP done for FPMS Abinit done by Sipr and Vackar Gaussian by Chiba

Which kind of codes (for round table) KKR : SPR-KKR Pseudo potential: VASP, Abinit,.. FLAPW : WIEN2k LCAO: siesta Quantum Chemistry : Gaussian, ADF Molecular dynamics : Important points are, number of users and physical quantity.

Output files Name of files and format inside should be exported to the interface. Maybe some graphic generator can be coded inside the interface. => xband (one candidate) molecular view => xcrysden (one candidate) programs should be public, easy to install for any OS

Some remarks Interface or all programs should keep at least important parameters of calculation in the header or companion file. Normalization of experiment How to organize development of interface by many people