Error in qs_dispersion_nonloc when increasing cutoff to 2000 Ryd

lar... at lbl.gov lar... at lbl.gov
Mon Nov 16 19:22:44 UTC 2015


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
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