[CP2K-user] [CP2K:17172] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle

[Sam Broderick]

How stupid of me. Thank you!

On Wednesday, June 15, 2022 at 12:49:40 PM UTC+2 Marcella Iannuzzi wrote:

>
> Dear Sam, 
> The print statement is only in the REFTRAJ run, where 
>
>    - EVAL_ENERGY_FORCES 
>    <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/MOTION/MD/REFTRAJ.html#EVAL_ENERGY_FORCES>
>
> is set "false". Since no electronic structure calculation is done, no 
> density cube file can be printed.
>
>
> Regards
> Marcella
>
>
> On Wednesday, June 15, 2022 at 12:00:15 PM UTC+2 wave... at gmail.com wrote:
>
>> 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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>>>>
>>>

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