[CP2K-user] [CP2K:17144] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle

[Sam Broderick]

Dear cp2k aficionados,


It seems to me that I have run into a strong limitation of cp2k, but I am 
not know enough to anything close to sure. My goal: determine spectroscopic 
response of an organic molecule near a metal nano-particle.

On the one hand, &DIAGONALIZATION is strongly recommended for metals. On 
the other hand, TRAVIS requires &PERIODIC_EFIELD to determine the 
polarizability, but this means &OT. I am having severe difficulties with 
the production run with a thermostat.

Is cp2k the right tool or am I just not doing it right (e.g., something 
better than DZVP-MOLOPT-SR-GTH and GTH-PBE-q)

Would you please have a look at my .inp and provide me with some tips? My 
boss is quite dissatisfied with node hour usage while I try to figure this 
out.

Many, many thanks
Sam

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