[CP2K:3026] A strange problem about hybrid-DFT combined with all-electron calculation

hut... at pci.uzh.ch hut... at pci.uzh.ch
Tue Dec 28 10:06:36 CET 2010


Hi

in the MT method this factor multiplies the plane wave cutoff.
The new cutoff is used in the calculation of the influence function.
If I recall correctly Martyna and Tuckerman used a value of 1.2.
See the original literature for more information.

regards

Juerg

--------------------------------------------------------------
Juerg Hutter                       Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----

To: cp... at googlegroups.com
From: Igor Ying Zhang <wenx... at gmail.com>
Sent by: cp... at googlegroups.com
Date: 12/27/2010 06:17PM
Subject: Re: [CP2K:3026] A strange problem about hybrid-DFT combined with all-electron calculation

Hej Juerg:

     Thank you very much for your help! I could reach the correct total 
energy by employing the solver "MT" with box size 20 x 80 x 20.

     However, in order to avoid the error of "index to radix array not 
found cp2k", I have to to set %FORCE_EVAL%DFT%POISSON%MT%REL_CUTOFF=1.0. 
The default is 2.0. But I don't know why...

     Could you kindly tell me what this parameter means?

     Best wishes!

Igor Ying Zhang


On 12/27/2010 10:24 PM, hut... at pci.uzh.ch wrote:
> Hi
>
> most likely (I haven't tried) the problem is the box size
> together with your choice of Poisson solver. The solver "ANALYTIC"
> works with a sphere and your case the maximum diameter of the sphere
> is given by the minimum extension of the box.
> Try the either the solver "MT" with box size 20 x 80 x 20
> or the solver "WAVELET" with box size 50 x 50 x 50.
>
> best regards
>
> Juerg
>
> --------------------------------------------------------------
> Juerg Hutter                       Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich               E-mail:  hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>

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