[CP2K-user] [CP2K:18833] Dipole moment segmentation fault

[Vladislav Sláma]

Dear all,

I’m trying to simulate optical spectra and plasmon resonance for different 
gold cluster sizes. In order to do that, I’m employing real time 
propagation after initial delta-pulse kick. For the smaller particle sizes 
(up to ~114 atoms) everything works well and I get reasonable spectra. 
However for the larger nanoparticle (178 atoms) I’m getting segmentation 
fault due to the calculation of the dipole moments. When I do not compute 
and print dipole moments, the real time propagation goes well without any 
problem. Could you please suggest me how to compute the dipole moment 
during the real time propagation to avoid this problem?


Thank you. Best wishes,

Vladislav

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