[CP2K:3025] A strange problem about hybrid-DFT combined with all-electron calculation

Igor Ying Zhang wenx... at gmail.com
Mon Dec 27 18:17:08 CET 2010


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
> ---------------------------------------------------------------
>



More information about the CP2K-user mailing list