SCP_NDDO
LS
laksh... at gmail.com
Tue Aug 23 18:48:29 UTC 2011
Hi,
I have a problem with a calculation involving SCP_NDDO. I find that
the calculations run perfectly when the system is water but with any
other system that I have tried (systems containing carbon or sodium),
I seem to run into a NaN error for the SCP kernel energy. The relevant
parts of the input are as follows:
&FORCE_EVAL
METHOD Quickstep
&DFT
LSD
&QS
METHOD MNDO
&SE
ANALYTICAL_GRADIENTS F
SCP T
PERIODIC NONE
&END SE
&END QS
&SCF
&OUTER_SCF
TYPE SCP
EPS_SCF 1.0E-8
MAX_SCF 30
&END OUTER_SCF
EPS_SCF 1.0E-8
MAX_SCF 500
SCF_GUESS atomic
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
SCP_NDDO T
&END OT
&PRINT
&DETAILED_ENERGY
&EACH
QS_SCF 1
&END EACH
&END DETAILED_ENERGY
&END PRINT
&END SCF
&END DFT
&SUBSYS
&CELL
PERIODIC NONE
ABC 10.000 10.000 10.000
&END CELL
&COORD
Na 0.00000 0.00000 0.000000
O 0.92195 1.19994 0.000000
H 1.29058 1.67975 -0.789668
H 1.29061 1.67973 0.789667
&END COORD
&END SUBSYS
&END FORCE_EVAL
Also, another problem is if I use PM6 as the preferred semi-empirical
method, I obtain a
"ERROR in ot diis" and "singular diis matrix". Is there any problem
with the input file? Or is there some other problem? I appreciate any
kind of help with this issue.
Thanks!
Best
LS
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