More Technical Settings

There are of course many other settings influencing the precision and performance. Usually the user does not need to care about them.

Linear Scaling

Tails
   Bas float
End
Tails
Type

Block

Description

Ignore function tails.

Bas
Type

Float

Default value

1e-06

GUI name

Basis functions

Description

Cut off the basis functions when smaller than the specified threshold.

Dependency

Dependency
   AllowBasisDependency Yes/No
   Basis float
   Core float
   CoreValence float
   Fit float
End
Dependency
Type

Block

Description

Criteria for linear dependency of the basis and fit set

AllowBasisDependency
Type

Bool

Default value

Yes

Description

Project out the dependent part of the basis set (associated with small eigenvalues of the overlap matrix).

Basis
Type

Float

Default value

1e-08

GUI name

Dependency criterion

Description

Criteria for linear dependency of the basis: smallest eigenvalue of the overlap matrix of normalized Bloch functions.

Core
Type

Float

Default value

0.8

Description

The program verifies that the frozen core approximation is reasonable, by checking the smallest eigen value of the overlap matrix of the core (Bloch) orbitals (which should ideally be one) is bigger than this criterion.

CoreValence
Type

Float

Default value

1e-05

Description

Criterion for dependency of the core functions on the valence basis. The maximum overlap between any two normalized functions in the two respective function spaces should not exceed 1.0-corevalence

Fit
Type

Float

Default value

5e-06

Description

Criterion for dependency of the total set of fit functions. The value monitored is the smallest eigenvalue of the overlap matrix of normalized Bloch sums of symmetrized fit functions.

Screening

Band performs many lattice summations which are in practice truncated. The two prime examples are the construction of the Bloch basis and the calculation of the solvation potential. The precision of the lattice summations is controlled by the Screening key

Screening
   CutOff float
   DMadel float
   NoDirectionalScreening Yes/No
   RCelx float
   RMadel float
End
Screening
Type

Block

Description

For the periodic solvation potential and for the old (not default anymore) fitting method, BAND performs lattice summations which are in practice truncated. The precision of the lattice summations is controlled by the options in this block.

CutOff
Type

Float

Description

Criterion for negligibility of tails in the construction of Bloch sums. Default depends on Accuracy.

DMadel
Type

Float

Description

One of the parameters that define the screening of Coulomb-potentials in lattice sums. Depends by default on Accuracy, rmadel, and rcelx. One should consult the literature for more information

NoDirectionalScreening
Type

Bool

Description

Real space lattice sums of slowly (or non-) convergent terms, such as the Coulomb potential, are computed by a screening technique. In previous releases, the screening was applied to all (long-range) Coulomb expressions. Screening is only applied in the periodicity directions. This key restores the original situation: screening in all directions

RCelx
Type

Float

Description

Max. distance of lattice site from which tails of atomic functions will be taken into account for the Bloch sums. Default depends on Accuracy.

RMadel
Type

Float

Description

One of the parameters that define screening of the Coulomb potentials in lattice summations. Depends by default on Accuracy, dmadel, rcelx. One should consult the literature for more information.

Direct (on the fly) calculation of basis and fit

BAND usually calculates basis functions and theirs derivatives on the fly. However, for small bulk systems it can be faster to write the information to disk. Then one can set the DirectBas key to false. (Default = true)

Programmer
   DirectBas bool
End

Block size

CPVector integer
CPVector
Type

Integer

Default value

128

GUI name

Vectorlength (blocksize)

Description

The code is vectorized and this key can be used to set the vector length

KGrpX integer
KGrpX
Type

Integer

Default value

5

GUI name

Number of K-points at once

Description

Absolute upper bound on the number of k-points processed together. This only affects the computational performance.