CASTEP > CASTEP jobs > CASTEP file formats > cst_ome

CASTEP file formats - CST_OME

The .cst_ome file contains the matrix elements for electronic interband transitions that are required to generate the dielectric function and other optical properties, based on the results of a CASTEP job. This is a binary file which contains the array of matrix elements; M(band1,band2,coord,k,spin). The loop is over the number of bands (band1, band2), x, y, z components (coord), k-points (nk), and spins (ns). The file is created as follows:

      do nk=1,num_kpoints
         do ns = 1, num_spins
            do indx=1,3 
               do na = 1,num_eigenvalues(ns)
                  do nb = 1,num_eigenvalues(ns)
                     write(output_file) matrix_elements_in_group(na,nb,indx,nk,ns)
                  end do
               end do
            end do
         end do
      end do
See Also:

CASTEP jobs
CASTEP file formats

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
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