Error in qs_dispersion_nonloc when increasing cutoff to 2000 Ryd

[lar...@lbl.gov]

Hi,

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.

Best,

Luis

[hut...@chem.uzh.ch]

Hi

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
CP2K_INPUT / FORCE_EVAL / DFT / XC / VDW_POTENTIAL / NON_LOCAL / CUTOFF

regards

Juerg

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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

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