Gygi

Name CurvGygiA
Section Mesh::Curvilinear::Gygi
Type float
Default 0.5

The grid spacing is reduced locally around each atom, and the reduction is given by 1/(1+A), where A is specified by this variable. So, if A=1/2 (the default), the grid spacing is reduced to two thirds = 1/(1+1/2). [This is the $A_{\alpha}$ variable in Eq. 2 of F. Gygi and G. Galli, Phys. Rev. B 52, R2229 (1995)]. It must be larger than zero. Values larger than two lead to errors because the coordinate transformation is not bijective anymore For larger values of A.

Name CurvGygiAlpha
Section Mesh::Curvilinear::Gygi
Type float
Default 2.0 a.u.

This number determines the region over which the grid is enhanced (range of enhancement of the resolution). That is, the grid is enhanced on a sphere around each atom, whose radius is given by this variable. [This is the $a_{\alpha}$ variable in Eq. 2 of F. Gygi and G. Galli, Phys. Rev. B 52, R2229 (1995)]. It must be larger than zero.

Name CurvGygiBeta
Section Mesh::Curvilinear::Gygi
Type float
Default 4.0 a.u.

This number determines the distance over which Euclidean coordinates are recovered. [This is the $b_{\alpha}$ variable in Eq. 2 of F. Gygi and G. Galli, Phys. Rev. B 52, R2229 (1995)]. It must be larger than zero.