<div dir="ltr">Hi, Juerg<div><br></div><div>Thank you for quick and insightful reply. I will try the solutions you suggested. </div><div><br></div><div>Best,</div><div><br></div><div>Hang <br><br>On Friday, June 13, 2014 8:58:15 AM UTC-4, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>this is most likely related to a numerical instability of the BLYP
<br>functional. Together with the GTH pseudopotentials and a rather
<br>low cutoff, this can cause some problems for MD and geometry optimizations.
<br>I think this was discussed (or mentioned) here before.
<br>
<br>You can use either NLCC pseudopotentials, the GAPW method, a considerably
<br>higher cutoff, or a density smearing and interpolation to avoid these
<br>problems.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br> 
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<br>From: Hang Xiao 
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<br>Date: 06/13/2014 05:07AM
<br>Subject: [CP2K:5400] BLYP Geometry Optimization Problem for CO2-H2O dimer
<br>
<br>Hi, guys,
<br>
<br>When I examine the result of a simple geo_opt job with BLYP functional, I find a weird problem that the result is not even symmetrical when it should be. 
<br>
<br>The system is a CO2-H2O dimer in a 15*15*15 Angstrom periodic box, which is a very simple one. I don't know why the result can be so obviously erroneous. After some tests, I find that using PBE instead of BLYP can solve the problem. Also, set CENTER_COORDINATES as true can also do the trick. 
<br>
<br>So the problem is with BLYP functional, I couldn't get reasonable result out of this pretty simple system. The input file and trajectory file obtained with CP2K 2.6 are in attachment. 
<br>
<br>Any suggestions are welcome. Thank you.
<br>
<br>Best,
<br>
<br>Hang  
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<br>
<br>[attachment "CO2H2O.cp2k" removed by Jürg Hutter/at/UZH]
<br>[attachment "CO2H2O-pos-1.xyz" removed by Jürg Hutter/at/UZH]
<br></blockquote></div></div>