Author Topic: aoforce and lh14t-calpbe  (Read 4178 times)

KrisR

  • Jr. Member
  • **
  • Posts: 19
  • Karma: +0/-0
aoforce and lh14t-calpbe
« on: April 13, 2023, 02:15:14 PM »
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