Dear Rajdeep Banerjee,
between the different 5.0.X versions of Quantum Espresso, there have been some
internal changes; as a consequence, the pw2wannier90.f90 file provided with the
Wannier90 code might not work with all 5.0.X versions.
If I remember correctly, the pw2wannier90.f90 provided with Wannier90 should
work fine with QE version 5.0.3.
However, we have also committed an updated, working version of pw2wannier90.f90
in the SVN trunk of Quantum ESPRESSO, so if you are still experiencing problems
you should also try to recompile the most recent SVN and see if the problem is
solved (this is the file that is going to be released with QE 5.1, that should
be released soon - therefore with QE 5.1, there will be no need anymore to copy
the pw2wannier90.f90 file manually).
If, after trying with the above-mentioned versions, you still experience the
same problems, please provide more information (pw.x input files, Si.pw2wan
file, and maybe also the .nnkp file) so that we may try to give you more help.
Best,
Giovanni Pizzi
--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (B?timent MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124
On 25 May 2014, at 12:50, Rajdeep Banerjee wrote:
Dear all,
I'm facing problems when running pw2wannier.x. It always shows the
following error regardless of a serial or parallel run :
/espresso-5.0.1/bin/pw2wannier90.x < Si.pw2wan > Si.pw2wan.out
Fatal error in PMPI_Bcast: Invalid buffer pointer, error stack:
PMPI_Bcast(1478): MPI_Bcast(buf=(nil), count=1, MPI_INTEGER, root=0,
MPI_COMM_WORLD) failed
PMPI_Bcast(1453): Null buffer pointer
For installation I followed the following instructions in
http://www.wannier.org/pwscf.html
"
v5.0 and later
You need one file: pw2wannier90.f90, which should be copied to the "PP/src"
directory of the QE distribution, replacing the file of the same name that is
already there. "
Then compiled using
make all
Please help.
Thanks,
Rajdeep Banerjee
JNCASR
Bangalore, India
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