<div dir="ltr">Thank you very much Prof. Hutter.<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 22, 2020 at 5:34 AM <<a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
the GAPW accuracy (compared to QC codes) depends also on your<br>
basis set. Small basis sets (like 6-31G*) have typically a<br>
larger error than large basis sets (see also the literature for examples).<br>
<br>
Besides that, there are many possible parameters besides the Lebedev grids that<br>
could be adjusted. I don't think they will make a difference, but you never know<br>
<br>
CP2K_INPUT / FORCE_EVAL / DFT / QS<br>
<br>
EPSFIT<br>
EPSISO<br>
EPSRHO0<br>
LADDN0<br>
LMAXN0<br>
LMAXN1<br>
ALPHA0_HARD<br>
<br>
best regards<br>
<br>
Juerg Hutter<br>
--------------------------------------------------------------<br>
Juerg Hutter Phone : ++41 44 635 4491<br>
Institut für Chemie C FAX : ++41 44 635 6838<br>
Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a><br>
Winterthurerstrasse 190<br>
CH-8057 Zürich, Switzerland<br>
---------------------------------------------------------------<br>
<br>
-----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: -----<br>
To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br>
From: "pavan kumar behara" <br>
Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br>
Date: 01/20/2020 06:21PM<br>
Subject: [CP2K:12793] how to improve energy convergence parameters for water molecule in gapw<br>
<br>
<br>
Hello CP2K developers,<br>
<br>
I am using CP2K-6.1 and performed HF energy calculation for water molecule using GAPW method with an all electron basis. I used UHF for the run. When I use the same basis set and do the same calculation with Gamess package (using spherical harmonics), I observed energy differences of the order of 1E-04 with CP2K. I encountered similar issue before for atoms and increasing the size of atomic grids (lebedev and radial) and tightening convergence parameters solved it. Even with tighter convergence I am getting a slight mismatch for water molecule calculation. It was mentioned in an earlier post that it is common to observe energy differences in few microhartree for small molecules with GAPW method. Is it okay to ignore this small difference or is there a chance to improve my calculation?<br>
<br>
Energy in a.u. CP2K -76.01997566 GAMESS -76.02037291 difference 0.000397257 <br>
<br>
I attached all the inputs and outputs for cp2k as well as gamess for your reference. <br>
<br>
Thank you very much for your time, any help is appreciated.<br>
<br>
<br>
Best regards,<br>
Pavan. <br>
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<br>
[attachment "cp2k-input.inp" removed by Jürg Hutter/at/UZH]<br>
[attachment "gamess-water.out" removed by Jürg Hutter/at/UZH]<br>
[attachment "gamess-water.inp" removed by Jürg Hutter/at/UZH]<br>
[attachment "cp2k-output.out" removed by Jürg Hutter/at/UZH]<br>
[attachment "water.basis" removed by Jürg Hutter/at/UZH]<br>
[attachment "water.potential" removed by Jürg Hutter/at/UZH]<br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><span style="color:rgb(153,153,153)"><span style="font-family:georgia,serif"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="font-size:12px">==============================</span></span></span></span></span></span></span><span style="font-family:georgia,serif"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="font-size:12px"><span style="font-family:georgia,serif"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="font-size:12px">===</span></span></span></span></span></span></span></span></span></span></span></span></span>=<br>
Pavan Kumar Behara<br></span><span style="font-family:georgia,serif"></span><span style="font-family:georgia,serif"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><div style="overflow-wrap: break-word;">
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<div><span style="font-size:12px"><div>Department of Chemical and Biological Engineering<br></div><div>514 Furnas Hall<br></div></span></div></div></span></div></span></div></span></div></span><span style="border-collapse:separate;border-spacing:0px"><div style="overflow-wrap: break-word;">
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<div><span style="font-size:12px"><div>University at Buffalo, The State University of New York</div><div>Buffalo, NY 14260-4200</div><div>Tel: <a value="+18144417156">814-441-7156</a></div><div><a href="mailto:ko...@buffalo.edu" target="_blank"><span></span></a></div>
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</div></span></div></span></div></span></div></span></span></span></span><span style="color:rgb(153,153,153)"><span style="font-family:georgia,serif"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="font-size:12px">==============================</span></span></span></span></span></span></span><span style="font-family:georgia,serif"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="font-size:12px"><span style="font-family:georgia,serif"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="border-collapse:separate;border-spacing:0px"><span style="font-size:12px">===</span></span></span></span></span></span></span></span></span></span></span></span></span>=</span></span></div>
</div></div></div>