Quick note on the POISSON solver:<div>The wavelet solver you have chosen is great because it only needs the density to drop to zero at the box edges - so size of molecule + about 10A. However, it only works for cubic cells so it needs to be largest molecule dimension + 10A in all 3 directions. This could be inefficient for very long or disc shaped molecules.</div><div>Alternatively the MT or analytic solvers can be used but in each direction they should be at least twice the minimum box size (I believe). This could still be beneficial in some cases compared to above...</div><div>Matt<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 22 June 2022 at 16:01:28 UTC+1 marcos...@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;"><div>Thank you very much, I will try as soon as possible.</div><div><br></div><div>Best,</div><div>Marco<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno mercoledì 22 giugno 2022 alle 16:45:14 UTC+2 <a href data-email-masked rel="nofollow">hehn...@gmail.com</a> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Marco, <div><br></div><div>regarding convergence I would recommend to use the OUTER_SCF keyword and SCF_GUESS RESTART, giving a relatively small number of inner SCF cycles, maybe 20 to 50. Also choosing DIIS as minimizer can help to speed up convergence.</div><div><br></div><div>Best regards,</div><div><br></div><div>Anna</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Mi., 22. Juni 2022 um 14:11 Uhr schrieb Marco Severi <<a rel="nofollow">marcos...@gmail.com</a>>:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Good morning,
<p>I am a fairly new
CP2K user and I am trying to perform some calculations on a
non-periodic molecular system of 657 atoms.
</p>
<p>I am writing because
I do not fully understand which keywords I should use and I have the
feeling I am doing some rookie mistakes.<br></p><p>At the moment I am
trying to do some DFT calculations with the PBE functional and the
dispersion correction. The molecule is about 35 Angstrom long and so
I chose a 50x50x50 cell. The system is organometallic, contains 8 Fe
atoms and the BF4- counterions. I tried to use
the DZVP basis set but I quickly reached 100GB of occupied memory, is
it normal? I am using the non "PERIODIC NONE" and "PSOLVER
WAVELET" keywords and the FULL_KINETIC preconditioner. I
am using 5 grids with cutoff equal to 400 and rel_cutoff equal to 60.
I tried to maintain all the other options as “default” as
possible. I enclose the input and the output of the calculation. (I am aware that the attached example did not converge and that I can change the number of SCF iterations)<br></p><p>I would like to know
if those options are adequate for the type of calculation I am
performing and if there is room for any improvement in the efficiency
or in the convergence, since this calculation seems to converge
particularly slowly. Any help or reference will be greatly
appreciated.
</p><p>Thanks in advance
for your time and patience.
</p><p>Kind regards,
</p><p>Marco Severi
</p>
<p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
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