[CP2K:5400] BLYP Geometry Optimization Problem for CO2-H2O dimer

[Hang Xiao]

Hi, Juerg

Thank you for quick and insightful reply. I will try the solutions you 
suggested. 

Best,

Hang 

On Friday, June 13, 2014 8:58:15 AM UTC-4, jgh wrote:
>
> Hi 
>
> this is most likely related to a numerical instability of the BLYP 
> functional. Together with the GTH pseudopotentials and a rather 
> low cutoff, this can cause some problems for MD and geometry 
> optimizations. 
> I think this was discussed (or mentioned) here before. 
>
> You can use either NLCC pseudopotentials, the GAPW method, a considerably 
> higher cutoff, or a density smearing and interpolation to avoid these 
> problems. 
>
> regards 
>
> Juerg Hutter 
>   
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
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> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Hang Xiao 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 06/13/2014 05:07AM 
> Subject: [CP2K:5400] BLYP Geometry Optimization Problem for CO2-H2O dimer 
>
> Hi, guys, 
>
> 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.  
>
> 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.  
>
> 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.  
>
> Any suggestions are welcome. Thank you. 
>
> Best, 
>
> Hang   
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> [attachment "CO2H2O.cp2k" removed by Jürg Hutter/at/UZH] 
> [attachment "CO2H2O-pos-1.xyz" removed by Jürg Hutter/at/UZH] 
>
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