[CP2K:9014] BLYP functional and smoothing

Yifei Shi syf.ta... at gmail.com
Fri May 19 21:39:51 CEST 2017


Hi Juerg,

Thanks very much for the information. 
I also did NVT calculation which didn't seem to have such problem.
I forgot that ALMO MD was our local development with Rustam Khaliullin and 
is not updated to the trunk yet.

Best,
Yifei


On Friday, May 19, 2017 at 4:06:30 AM UTC-4, jgh wrote:
>
> Hi 
>
> a few comments, but unfortunately no real solution to your problem 
>
> - BLYP is not easy to converge on a regular grid 
> - Smoothing works fine for constant volume but requires very high cutoffs 
>   for pressure calculations 
>
> - I'm not aware that MD with ALMO is possible 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> 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 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Yifei Shi 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 05/17/2017 10:54PM 
> Subject: [CP2K:9014] BLYP functional and smoothing 
>
> Dear cp2k users, 
>
> I'm trying to run a MD simulation with NPT_I ensemble of liquid water with 
> BLYP XC functional and dispersion. Without XC functional smoothing there's 
> a small energy drift, but the density is very close to well established 
> values(~1.04). But when I added smoothing, although the conserved quantity 
> is constant, the density then changed to a substantially value(~1.2). The 
> only difference between the 2 runs is the second one has the smoothing 
> section: 
>        &XC_GRID 
>          XC_SMOOTH_RHO  NN10 
>          XC_DERIV  SPLINE2_SMOOTH 
>        &END XC_GRID 
>
> I'm wondering if the smoothing I used was inappropriate. I also attached 
> the input file with smoothing. Thanks very much for any suggestions! 
>
> Best, 
> Yifei 
>
>
>
>
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> [attachment "BLYP_smoothing.inp" removed by Jürg Hutter/at/UZH] 
>
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