[CP2K-user] [CP2K:17150] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle

[Jürg Hutter]

Hi

if this is a cluster, you don't need the periodic Efield.

This is the input for a diagonalization run. What are your OT settings?

regards

JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Sam Broderick <waveman68 at gmail.com>
Sent: Monday, June 13, 2022 11:42 AM
To: cp2k
Subject: [CP2K:17144] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle

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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