[CP2K-user] [CP2K:13438] Problem with large CUTOFFs for non-local vdW functionals

[Jan Elsner]

Cheers!

Jan

On Wednesday, June 3, 2020 at 1:57:11 PM UTC+1, jgh wrote:
>
> Hi 
>
> Nonlocal vdW functionals make use of the precomputed kernel table. 
> This table was calculated with a maximum cutoff and this is checked 
> in CP2K to avoid unphysical extrapolation. 
> If you need such high cutoffs, you have to generate another 
> kernel file. This is a file that was generated from Quantum Espresso. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Jan Elsner" 
> Sent by: c... at googlegroups.com <javascript:> 
> Date: 06/03/2020 02:46PM 
> Subject: [CP2K:13438] Problem with large CUTOFFs for non-local vdW 
> functionals 
>
> Dear all, 
>
> When I try to use a large CUTOFF (MGRID section) with non-local vdW 
> functionals (I have tried optPBE, optB88 and vdW-DF2), the program seems 
> unable to calculate the vdW energy and I get a CPASSERT failed error. For 
> my particular system (periodic rubrene molecular crystal), the program runs 
> fine with CUTOFF 1100 Ry, but fails for CUTOFF 1200 Ry. I note that the 
> CUTOFF at which the program crashes is cell-size dependent e.g. if I use a 
> smaller CELL_REF (or no CELL_REF), I can go to higher CUTOFFs before the 
> program crashes. 
>
> I attach input and output files using optPBE for the cases: (i) CUTOFF 
> 1100 Ry, run succeeds and (ii) CUTOFF 1200 Ry, run fails. 
>
> It would be great to know why these functionals cannot cope with large 
> CUTOFFs. 
>
> Best wishes, 
>
> Jan   
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>   
>
> [attachment "fail-cutoff-1200.inp" removed by Jürg Hutter/at/UZH] 
> [attachment "fail-cutoff-1200.out" removed by Jürg Hutter/at/UZH] 
> [attachment "subsys.include" removed by Jürg Hutter/at/UZH] 
> [attachment "success-cutoff-1100.inp" removed by Jürg Hutter/at/UZH] 
> [attachment "success-cutoff-1100.out" removed by Jürg Hutter/at/UZH] 
>
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