Pseudopotential for M06-L

August Melcher august... at gmail.com
Thu Jun 19 19:24:38 UTC 2014


Thanks! Is there any way to suppress the printing of the PROBLEM error 
message? The output files are extremely hard to look at when they're full 
of error messages. I tried PRINT_LEVEL SILENT but it didn't work.

The reason I'm doing GAPW calculations is for pseudopotential testing, 
comparing water dimer potential energy curves between all electron vs 
pseudopotential calculations. Is this still a valid method of testing given 
the shortcomings of meta-GGAs in GAPW? I was thinking I could instead 
compare with some other published M06-L data or is there a better way to 
test pseudopotentials?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140619/8b6d60b8/attachment.htm>


More information about the CP2K-user mailing list