[Pw_forum] band calculation in parallel

Andrea Floris afloris at physik.fu-berlin.de
Tue Feb 7 20:12:52 CET 2006


Dear users,
I run in parallel a band structure calculation for MgB2, i.e. giving the
explicit path of k-points in a nscf calculation, after a scf calculation.
With versions 2.1.5 and 3.0 I have noticed that the nscf calculation does
not produce any output, and it is basically stacked (whereas, with the
same input, the serial version works off course). This happens *only* when
the k-points are given explicitly (with the automatic mode is fine).

I am using the
following set up:

pwscf version: 2.1.5 and 3.0
compiler: pgi 5.2-4
mpi: mpich2

Has anyone else experienced the same problem?

thanks,
Andrea






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