<br>Dear Sam, <br><div>The print statement is only in the REFTRAJ run, where </div><ul><li><a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/MOTION/MD/REFTRAJ.html#EVAL_ENERGY_FORCES">EVAL_ENERGY_FORCES</a></li></ul><div>is set "false". Since no electronic structure calculation is done, no density cube file can be printed.</div><div><br></div><div><br></div><div>Regards</div><div>Marcella</div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, June 15, 2022 at 12:00:15 PM UTC+2 wave...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">My saga continues! I have been able to get reasonable performance with:<div> &OT</div><div> ALGORITHM IRAC</div><div> PRECONDITIONER FULL_SINGLE_INVERSE<div><div> MINIMIZER DIIS</div></div><div><br></div><div>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.</div><div><br></div><div>Many, many thanks,</div><div>Sam</div><div><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, June 13, 2022 at 4:25:49 PM UTC+2 Sam Broderick wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Is there anyone you would recommend?<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, June 13, 2022 at 3:22:38 PM UTC+2 jgh wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi
<br>
<br>I'm not an expert in this, but it looks to me you have the following options:
<br>
<br>1) Use PERIODIC NONE, without smearing and a constant
<br> field (EFIELD keyword). Do MD and use TRAVIS to analyze.
<br>
<br>2) Do MD and calculate the polarizability tensor along the trajectory and
<br> derive Raman spectra from the auto-correlation.
<br>
<br>3) Calculate the IR spectra and perform finite difference calculations
<br> of the polarizability (without smearing) along (selected) normal modes.
<br> Calculate the Raman intensity from this data.
<br>
<br>Maybe some spectra experts can help to find the most efficient method.
<br>
<br>regards
<br>
<br>JH
<br>
<br>________________________________________
<br>From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Sam Broderick <<a rel="nofollow">wave...@gmail.com</a>>
<br>Sent: Monday, June 13, 2022 2:47 PM
<br>To: cp2k
<br>Subject: Re: [CP2K:17152] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle
<br>
<br>Hello Prof. Hutter
<br>
<br>Thank you for looking into this! It is truncated octohedral Au-79 particle/cluster based on a literature search.
<br>
<br>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.
<br>
<br>Kind Regards
<br>Sam Broderick
<br>
<br>On Monday, June 13, 2022 at 2:34:57 PM UTC+2 jgh wrote:
<br>Hi
<br>
<br>if this is a cluster, you don't need the periodic Efield.
<br>
<br>This is the input for a diagonalization run. What are your OT settings?
<br>
<br>regards
<br>
<br>JH
<br>
<br>________________________________________
<br>From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Sam Broderick <<a rel="nofollow">wave...@gmail.com</a>>
<br>Sent: Monday, June 13, 2022 11:42 AM
<br>To: cp2k
<br>Subject: [CP2K:17144] Expert Advice needed: PERIODIC_EFIELD with metal nano-particle
<br>
<br>Dear cp2k aficionados,
<br>
<br>
<br>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.
<br>
<br>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.
<br>
<br>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)
<br>
<br>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.
<br>
<br>Many, many thanks
<br>Sam
<br>
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