[CP2K:7159] Error in qs_dispersion_nonloc when increasing cutoff to 2000 Ryd

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Nov 17 07:08:19 UTC 2015


this is the stop you input triggers:

    !! Check to make sure that the kernel table we have is capable of dealing with this
    !! value of k.  If k is larger than Nr_points*2*pi/r_max then we can't perform the 
    !! interpolation.  In that case, a kernel file should be generated with a larger number
    !! of radial points.
    !! -------------------------------------------------------------------------------------
    CPASSERT(k < Nr_points*dk)

You now have two possibilities:
1) Generate your own kernel file with a higher maximal cutoff, see the Quantum-Espresso
   software for a program that can do that and for further instructions
2) Set a lower cutoff for the vdW functional only by using the keyword



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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: lar... at lbl.gov
Sent by: cp... at googlegroups.com
Date: 11/16/2015 08:22PM
Subject: [CP2K:7159] Error in qs_dispersion_nonloc when increasing cutoff to 2000 Ryd

I am trying to run a water structure using the aug-TZV2P basis set and a PW cutoff of 2,000 Ryd. I am using the mGGA B97M-V (through libxc) and the RVV10 for non-local correlations. I've been able to run this calculation for 600 and 1000 Ryds, but not for 2000. I get the following error:
***************************************************************************** *** 11:08:55 ERRORL2 in qs_dispersion_nonloc:interpolate_kernel processor *** *** 0  :: err=-300 condition FAILED at line 1260                          *** *****************************************************************************
I am not sure whether I should adjust any of the parameters in the input file because of the large cutoff. Any help would be highly appreciated. I have attached a tar file with the inputs and outputs.


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[attachment "case.tar" removed by Jürg Hutter/at/UZH]

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