[CP2K-user] [CP2K:17169] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle

[Sam Broderick]

My saga continues! I have been able to get reasonable performance with:
    &OT
        ALGORITHM IRAC
        PRECONDITIONER FULL_SINGLE_INVERSE
        MINIMIZER DIIS

However, I cannot convince &E_DENSITY_BQB or &E_DENSITY_CUBE to produce any 
data/files. It just runs through and does not show any density information. 
Does anyone have any ideas? I know that there is a warning about the 
symmetry module, which I don't have installed, but the production run 
worked OK.

Many, many thanks,
Sam

On Monday, June 13, 2022 at 4:25:49 PM UTC+2 Sam Broderick wrote:

> Is there anyone you would recommend?
>
> On Monday, June 13, 2022 at 3:22:38 PM UTC+2 jgh wrote:
>
>> Hi 
>>
>> I'm not an expert in this, but it looks to me you have the following 
>> options: 
>>
>> 1) Use PERIODIC NONE, without smearing and a constant 
>> field (EFIELD keyword). Do MD and use TRAVIS to analyze. 
>>
>> 2) Do MD and calculate the polarizability tensor along the trajectory and 
>> derive Raman spectra from the auto-correlation. 
>>
>> 3) Calculate the IR spectra and perform finite difference calculations 
>> of the polarizability (without smearing) along (selected) normal modes. 
>> Calculate the Raman intensity from this data. 
>>
>> Maybe some spectra experts can help to find the most efficient method. 
>>
>> regards 
>>
>> JH 
>>
>> ________________________________________ 
>> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Sam 
>> Broderick <wave... at gmail.com> 
>> Sent: Monday, June 13, 2022 2:47 PM 
>> To: cp2k 
>> Subject: Re: [CP2K:17152] Expert Advice needed: PERIODIC_EFIELD with 
>> metal nano-particle 
>>
>> Hello Prof. Hutter 
>>
>> Thank you for looking into this! It is truncated octohedral Au-79 
>> particle/cluster based on a literature search. 
>>
>> Do I understand correctly, that you are suggesting to use a 
>> &VIBRATIONAL_ANALYSIS? Am I missing something and this includes Raman 
>> (which is the reason that I am currently using TRAVIS and &PERIODIC_EFIELD? 
>> I was under the impression it is IR reflection/absorption only. 
>>
>> Kind Regards 
>> Sam Broderick 
>>
>> On Monday, June 13, 2022 at 2:34:57 PM UTC+2 jgh wrote: 
>> 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Sam 
>> Broderick <wave... 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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