The Kohn Sham matrix is not 100% occupied
Claudio
marg... at gmail.com
Mon Nov 16 12:56:31 UTC 2009
Dear all, when I try to run a periodic HF calculation or a mixed HF
DFT run (b3lyp) for example. I always get
*** 06:49:15 WARNING in
hfx_energy_potential:integrate_four_center ***
*** err=-300 The Kohn Sham matrix is not 100% occupied. This may
result ***
*** in uncorrect Hartree-Fock results. Try to decrease EPS_PGF_ORB in
the ***
*** QS
section.
***
Same system converges without problem without HF using for example
PBE. I tried decreasing EPS_PGF_ORB and EPS_DEFAULT without much
success. I also tried decreasing basis set size. I am not using a
truncated potential.
Is this warning relevant? I am having a very hard time converging the
b3lyp calculation.
Thanks,
Claudio
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