The ABINIT Users Mailing List ( CLOSED )

[Marc Sämann <marc.saemann@ipe.uni-stuttgart.de>]

Dear abinit forum,

my run always stops with "rwwf : BUG - Reading option of rwwf. One
should have npwtot=npw1"

The system setup:
1. abinit 5.8.4p
2. Three computers (Intel Core 2 Quad) connected via GBit ethernet
3. Kubuntu 9.04, OpenMPI 1.3.3
4. Intel 11.1 compilers

abinit was compiled with
./configure --enable-mpi --enable-mpi-io --enable-nightly  --prefix
=/usr/local CC=mpicc CXX=mpiCC FC=mpif90 CFLAGS=-xsse4.1
CXXFLAGS=-xsse4.1 FCFLAGS=-xsse4.1

Compiling without "--enable-nightly" resulted in the same "BUG".

I am trying to perform PAW / LDA+U on ZnO in a 72 atom super cell (will
be doped later) in parallel mode with 12 CPUs.
The main problem: The size of the calculated wfk file is always around
60 kB, no matter what ecut or ngkpt I choose.
What does the error message mean?

Has somebody been facing similar problems and knows what I am doing wrong?
Please find attached my log and input / output files.

Kind regards,
Marc

-- 
------------------------------------------------------------------------
Dipl.-Ing. Marc Saemann

Universitaet Stuttgart
Institut fuer Physikalische Elektronik ipe
Pfaffenwaldring 47
70569 Stuttgart
Germany

room: 0.215

phone: +49-711-685-67142
fax:   +49-711-685-67138

email: marc.saemann@ipe.uni-stuttgart.de

Attachment: paw_for_ggau.tar.gz
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