[CP2K:5377] PADE xc_function calculate hydrogen bond and weak interaction

[杨宇红]

Thanks for your valuable suggestions!
Which one do you think is better to be used in water system, PBE or BLYP?
Thank you once again

Yanwen

在 2014年6月10日星期二UTC+8下午5时28分24秒，jgh写道：
>
> Hi 
>
> the BLYP functional might need a higher cutoff, but most other 
> GGA functionals should work fine with lower cutoffs. I don't know 
> what you consider converged but you can check in any of the 
> hundreds of water papers for setups. 
> If you concentrate on CP2K water papers you will also find that 
> some people work with a density/gradient smoothing. 
>
> LDA (PADE) gives very bad results for water, don't use it. 
>
> 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 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: 杨宇红 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 06/09/2014 06:04PM 
> Subject: [CP2K:5377] PADE xc_function calculate hydrogen bond and weak 
> interaction 
>
> Dear CP2K users, 
>
> I want to study a pbc box of 32 water moleculars. When I use blyp 
> xc_function, I find the value of cutoff can't converge untill 2000. So, I 
> test another xc_functions and find only PADE xc_function can converge the 
> value of cutoff quickly (at 300). I also find that the benchmarks( 
> regarding water) also use the PADE xc_function. The only two problems are 
> that:  
> 1.dftd3 can not support PADE function. I want to ask if PADE can calculate 
> accurately the hydrogen bond and weak interaction between water moleculars? 
> 2.Are there any published papers regarding water system using PADE? 
>
> Thanks in advance 
>
> Yang Yanwen.   
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