This document lists and provides the description of the name (keywords) of parallelisation input variables to be used in the main input file of the abinit code.
In order to find the Maximally Localized Wannier Functions, the user
has to provide an initial guess. A set of localized trial orbitals
is chosen
corresponding to some rough initial guess at the
Wannier Functions, and these are projected onto the Bloch
eigenstates. See Ivo
Souza, Nicola Marzari, and David Vanderbilt. Phys. Rev. B, 65, 035109 (2001).
These initial projections are stored in a file .amn and the variable
w90iniprj
is used to construct them:
Defines whether or not the UNKp.s file will be printed.
These files are written in the following way for the coarse grid:
write(iun_plot) n1/w90prtunk,n2/w90prtunk,n3/w90prtunk,ikpt,nband write(iun_plot) (((fofr(1,jj1,jj2,jj3),fofr(2,jj1,jj2,jj3),& & jj1=1,n1,w90prtunk),jj2=1,n2,w90prtunk),jj3=1,n3,w90prtunk)Where fofr is a double precision variable which contains the wavefunctions in real space. Note that in order to reduce the size of the UNK files we are just including records in the wavefunctions for 1/(w90prtunk^3) of the grid points. That is why we divide n1, n2 and n3 by prtunk. The output .xsf files for plotting with XCrysDen will also be on the coarse grid. When this does not produce an acceptable plot, prtunk can be set to 1 to output every grid point. (You should try spline interpolation in XCrysDen first.)