[CPMD-list] Warning message in LSD calculation

[Hong Won Keon]

Dear CPMD-lists,

 

I'm calculating C atom's lowest energy with LSD calculation

I've faced two problems.

One is the warning message like this "!!WARNING FROM DETDOF : WHY IS
GRIB LESS THAN UNITY!!"

What's wrong with this? And Is it a big problem? I mean, does it affect
the result seriously?

 

Two is for Carbon the orbital doesn't converge to 10-6, it takes long.
How can I manage to do this? 

Is it ok to lessen the convergence criteria to 10-4? 

Or are there any other methods?

 

Thanks in advance,

 

HONG W.K. 

 

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