I tried to obtain the partial DOS of d-orbitals based on the local axis using Quantum Espresso. There is an input tag that allows the calculation of the PDOS on the local axis. Which is given below.

diag_basis LOGICAL Default: .false. if .false. the projections of Kohn-Sham states are              done on the orthogonalized atomic orbitals              in the global XYZ coordinate frame. if .true. the projections of Kohn-Sham states are              done on the orthogonalized atomic orbitals              that are rotated to the basis in which the              atomic occupation matrix is diagonal              (i.e. local XYZ coordinate frame).

However, after using the tag the following:

BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES =   RANK 35 PID 16992 RUNNING AT cnuph12 =   KILLED BY SIGNAL: 9 (Killed)

Tried to resolve the issue but nothing is working out.

If you can provide any input then it will be very helpful.

More Sayandeep Ghosh's questions See All
Similar questions and discussions