Optimize RI Basis sets

Michael Deible mde... at gmail.com
Wed Jun 22 19:25:32 UTC 2016


I would like to do an RPA calculation to determine the binding energy of an 
organic molecule to an iron surface.  To do this, I need RI basis sets for 
iron, carbon and oxygen.  I was planning to use the MOLOPT basis sets, and 
use the OPTIMIZE_RI_BASIS method to generate the auxiliary basis 
sets. To get started, I ran the 
regtest: cp2k-3.0/tests/QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp.  This 
completes as expected.  However, If I only change the basis set in this 
file to SZV-MOLOPT-GTH-q6, I get a segmentation fault.  

I compiled CP2K-3.0 using the install_cp2k_toolchain.sh script on a Cray 
XC40 (Excalibur) (arch file attached).  To make sure that it wasn't my 
compilation that was the problem, I downloaded several of the precompiled 
binaries.  With the cp2k-3.0.ssmp binary,  I now get the following error: 
Note: The following floating-point exceptions are signaling: 
IEEE_UNDERFLOW_FLAG.  For the DZVP-MOLOPT basis, I get the error:  Error in 
`./cp2k-3.0-Linux-x86_64.ssmp': malloc(): memory corruption: 

I've noticed that most of the literature concerning the RI_RPA method uses 
the correlation consistent basis sets.  Is there some reason not to use the 
MOLOPT basis sets with RI_RPA, and is that why I am having issues 
generating an auxiliary basis set for them?  Or (more likely) is my 
compilation bad, and the precompiled versions aren't optimized enough to 
fix this?

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