At this point we should note some limitations that our k-point parallel code has.
- The number of k-groups (i.e the value of the KPAR tag) should be an exact divisor of the total number of cores and an exact divisor of the number of k-points. If a new k-mesh is generated,then the new number of k-points should be divided exactly by the value of KPAR (See ).
- No vasprun.xml output file is produced.
- Non-collinear spin calculations are not available with the k-point parallelized code.
Asimina Maniopoulou 2011-07-09