[CP2K-user] [CP2K:17170] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle

[Marcella Iannuzzi]

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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