12.3.1.4.3. ewaldbackground

Converges the self-consistent polarized background of a periodic system with Ewald summation The following table contains the defaults input options for the calculator, The default OPTIONAL means this option is switched off, if no input is given. REQUIRED arguments have to be specified, otherwise an error is thrown.

Property Name	Default Value	Description	Valid Input
multipoles	system.xml	MPS mapping file (xml) of the system
output.checkpoint	ewaldbackground.hdf5	HDF5 file for the converged background (used by qmmm Ewald regions)
coulombmethod.alpha	OPTIONAL	Ewald splitting parameter; derived from the box and screening_factor if not set	float+
coulombmethod.k_max	OPTIONAL	Reciprocal-space cutoff; derived from alpha and screening_factor if not set	float+
coulombmethod.shape	cube	Shape of the macroscopic sample (surface term): cube or sphere (same term), or slab	cube sphere slab
realspace.r_min	1.0	Real-space sum over periodic images: minimal shell radius before convergence may be declared	float+
realspace.field_tol	1e-8	Real-space sum: convergence threshold on the field contribution of one shell (atomic units)	float+
realspace.screening_factor	6.0	Accuracy of the Ewald sums (dimensionless): sets the real-space cutoff screening_factor/alpha and a reciprocal cutoff with the same error (erfc(screening_factor)); lower it only deliberately	float+
polarmethod.thole_a	0.39	Thole damping parameter	float+
polarmethod.induce	true	Compute induced dipoles (false: static multipoles only)	bool
polarmethod.max_iter	200	Maximal number of iterations of the induction solver	int+
polarmethod.tolerance	1e-8	Convergence tolerance of the induction solver	float+
polarmethod.use_jor	false	Use Jacobi over-relaxation (as the legacy code) instead of preconditioned conjugate gradients	bool
polarmethod.jor_omega	0.35	Relaxation parameter for use_jor	float+
polarmethod.use_block_jacobi_preconditioner	false	Block-Jacobi (per segment) preconditioner for the conjugate gradient solver	bool
polarmethod.debug_match_legacy_first_step	false	Debugging: replicate the two-phase first step of the legacy code	bool

Note

An xml file containing the defaults for the ewaldbackground calculator can be created via -p ewaldbackground -o FILENAME command line options `