[CP2K-user] Problem with large CUTOFFs for non-local vdW functionals

[Jan Elsner]

Dear all, 

When I try to use a large CUTOFF (MGRID section) with non-local vdW 
functionals (I have tried optPBE, optB88 and vdW-DF2), the program seems 
unable to calculate the vdW energy and I get a CPASSERT failed error. For 
my particular system (periodic rubrene molecular crystal), the program runs 
fine with CUTOFF 1100 Ry, but fails for CUTOFF 1200 Ry. I note that the 
CUTOFF at which the program crashes is cell-size dependent e.g. if I use a 
smaller CELL_REF (or no CELL_REF), I can go to higher CUTOFFs before the 
program crashes. 

I attach input and output files using optPBE for the cases: (i) CUTOFF 1100 
Ry, run succeeds and (ii) CUTOFF 1200 Ry, run fails.

It would be great to know why these functionals cannot cope with large 
CUTOFFs.

Best wishes, 

Jan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200603/a9774a23/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fail-cutoff-1200.inp
Type: chemical/x-gamess-input
Size: 1767 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200603/a9774a23/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fail-cutoff-1200.out
Type: application/octet-stream
Size: 69971 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200603/a9774a23/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: subsys.include
Type: application/octet-stream
Size: 23612 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200603/a9774a23/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: success-cutoff-1100.inp
Type: chemical/x-gamess-input
Size: 1767 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200603/a9774a23/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: success-cutoff-1100.out
Type: application/octet-stream
Size: 128202 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200603/a9774a23/attachment-0002.obj>