[DFTB-Plus-User] Bugfix DFTB+ MPI-NEGF prerelease

[Gabriele Penazzi]

Dear DFTB+ users,

thanks to some users we spotted two bugs in the DFTB+ MPI-NEGF
prerelease available from Download from the website (release 4732).

One is a bug in the management of I/O in the Poisson solver in parallel
calculations, which can lead to massive slowdown on some HPC
architectures with shared storage.

The second one, less sever, is a shift of +Estep in the energy values
for the output of transmission and dos in the detailed.out,
tunneling.dat and localDOS.dat (and k resolved ones, for periodic systems).

If you need a hot fix, apply the attached patch on the source files and
recompile the code. From your local dftb+mpi-negf directory you can type:

$ patch -p0 < bugfix_r4732.patch


Cheers,
Gabriele


-- 
--
Dr. Gabriele Penazzi
BCCMS - University of Bremen

http://www.bccms.uni-bremen.de/
http://sites.google.com/site/gabrielepenazzi/
phone: +49 (0) 421 218 62337
mobile: +49 (0) 151 19650383




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