<div dir="ltr"><div dir="ltr">Really, and how is the Coulomb term calculated in a Quickstep run?<br><br>Matthias<br><br>On Wednesday, 25 March 2015 01:06:29 UTC+1, Valérie wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Thanks Matthias for looking at it again. I don't think I need a Poisson section for a Quickstep calculation tho, I would only solve Poisson equation if I were to compute a classical potential energy<br><br></div>Valerie <br></div><div><br><div class="gmail_quote">On 24 March 2015 at 17:58, Matthias Krack <span dir="ltr"><<a rel="nofollow">matth...@psi.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">A further observation: you specify PERIODIC NONE in the &CELL section, but there seems to be no &POISSON section with the same setting. <br><span><font color="#888888"><br>Matthias</font></span><div><div><br><br>On Tuesday, 24 March 2015 19:03:45 UTC+1, Valérie wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Matthias, <br><br>Thanks for the advice, I tried EPS_DEFAULT 1.0E-14 and turn off the smearing but it didn't help:<br><br># Grid cutoff vs total energy<br># REL_CUTOFF = 100<br># Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on grid 3 | NG on grid 4<br> 50.00 -68.6591151507 51528 490 0 0<br> 100.00 -71.4960225951 49423 2499 96 0<br> 150.00 -71.3943595587 46649 4879 490 0<br> 200.00 -71.4042101807 45019 6209 790 0<br> 250.00 -71.4043240457 42959 7117 1846 96<br> 300.00 -71.4043467391 41354 8069 2499 96<br> 350.00 -71.4042672401 38632 10347 2847 192<br> 400.00 -71.4043262818 37146 10913 3671 288<br> 450.00 -71.4043453432 35187 11462 4879 490<br> 500.00 -71.4043447554 34568 11773 5187 490<br> 550.00 -71.4043353326 33159 11988 6081 790<br> 600.00 -71.4043429773 32597 12422 6209 790<br><br><br><br>On Tuesday, March 24, 2015 at 12:51:04 PM UTC-4, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">
<div bgcolor="#FFFFFF" text="#000000">
Dear Valerie, <br>
<br>
you may try a smaller EPS_DEFAULT value like 1.0E-12 or even
1.0E-14. You may also switch off the smearing, if your systems shows
a decent band gap. I would guess a cutoff of about 400 Ry should be
sufficiently accurate.<br>
<br>
Matthias<br>
<br>
<div>On 24/03/15 17:40, Valérie wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Hi all, <br>
<br>
I would like to run a geometry optimization of a single molecule
with Quickstep but got stuck at the first step; i.e. get
meaningful values of cutoff and relative cutoffs. <br>
I followed this tutorial:
<a href="http://www.cp2k.org/howto:converging_cutoff" rel="nofollow" target="_blank">http://www.cp2k.org/howto:<u></u>conv<wbr>erging_cutoff</a> but the total energy
does not converge to great accuracy with my system:<br>
<br>
# Grid cutoff vs total energy<br>
# REL_CUTOFF = 100<br>
# Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2
| NG on grid 3 | NG on grid 4<br>
50.00 -68.6591152269 51340 490 0 0<br>
100.00 -71.4960226714 49235 2499 96 0<br>
150.00 -71.3943596348 46461 4879 490 0<br>
200.00 -71.4042102566 44831 6209 790 0<br>
250.00 -71.4043241216 42771 7117 1846 96<br>
300.00 -71.4043468150 41166 8069 2499 96<br>
350.00 -71.4042673160 38450 10341 2847 192<br>
400.00 -71.4043263577 36970 10901 3671 288<br>
450.00 -71.4043454189 35016 11445 4879 490<br>
500.00 -71.4043448309 34404 11749 5187 490<br>
550.00 -71.4043354081 33007 11952 6081 790<br>
600.00 -71.4043430530 32450 12381 6209 790<br>
<br>
I was wondering if there was something I could try to fix this
or should I carry on with Cutoff = 400?<br>
<br>
Many thanks<br>
Valerie<br>
<br>
</div></blockquote>
<br>
</div>
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