[gpaw-users] Problems calculating absorption spectrum

[Simon Lamowski]

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Hello all!

I have problems calculating an absorption spectrum with TDDFT within
an jellium modell. After propagating the density in real time, I
wanted to calculate absorption spectrum from the dipole-moment-file.
The largest error message I got was:

> Using kick strength =  [ 0.     0.     0.001] . Traceback (most
> recent call last): File "tip_cyl_x_0.0000000_specrestart.py", line
> 91, in <module> 
> photoabsorption_spectrum('/home/newton/lamowski/calc/assymmetric 
> /tddft/cyl-tip/tip_cyl_x_{:.7f}_dm.dat'.format(x), '/home/newton 
> /lamowski/calc/assymmetric/tddft/cyl-tip 
> /tip_cyl_x_{:.7f}_spectrum_z.dat'.format(x)) File
> "/software/packages/gpaw/0.10.0.11364-intel-openblas-impi/lib 
> /python2.7/site-packages/gpaw/tddft/__init__.py", line 601, in 
> photoabsorption_spectrum alphaz = np.sum(np.sin(t*w) *
> np.exp(-t**2*sigma**2/2.0) * dm[:,2]) KeyboardInterrupt GPAW
> CLEANUP (node 0): <type 'exceptions.KeyboardInterrupt'> occurred.
> Calling MPI_Abort! application called MPI_Abort(MPI_COMM_WORLD, 42)
> - process 0

The problem is that I did not interrupt the job. I also had my
administrator looking for reasons for this behavior. But he did not
find any hints in the log-files.

So I wonder if there could be a problem in tddft/__init__.py or if
there is something wrong with the dipole moments. Since I am
calculating a jellium model and the positive background seems not to
be included in the charge density needed to get that dipole moments.

Can anybody please give me some hints what I can check (and change) to
understand (and prevent) this behavior.

If you need more information, please let me know.

Thank you.
- -- 
Simon Lamowski
PhD student
AG Pauly

University of Konstanz
Department of Physics
Universitätsstraße 10
Room P1045
D-78464 Konstanz
Germany

email: simon.lamowski at uni-konstanz.de
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