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 abinis code.
The new user is advised to read first the new user's guide, before reading the present file. It will be easier to discover the present file with the help of the tutorial.
When the user is sufficiently familiarized with ABINIT, the reading of the ~abinit/doc/users/tuning file might be useful. For response-function calculations using abinis, please read the response function help file
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 dosen't produce an acceptable plot, prtunk can be set to 1 to output every grid point. (You should try spline interpolation in XCrysDen first.)