TURBOMOLE Modules > Aoforce and Numforce

aoforce and lh14t-calpbe

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KrisR:
I have optimized geometry using lh14t-calpbe. On aoforce I got:

PREPARING NUMERICAL INTEGRATION

 Remaining core memory for DFT =                  4415 MB

 Memory needed per atom    =                  2495 KiB

     i. e.                    40 atoms per loop

 Calculating ground state density on molecular grid
 Invalid value of nfun (                   214 ) in <mgga_r0>!

========================
 internal module stack:
------------------------
    force
========================

  abnormal termination
 force ended abnormally

I assume, that nfun-error means that aoforce is not available for this functional. If I'm wrong - could somebody enlighten me?
If my interpretation is right: Where can I find the list which functionals are enabled in aoforce and mpshift for ground state structures?

Kris

turbomole 7.7

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