[FPLO] CPA error

Klaus Koepernik K.Koepernik at ifw-dresden.de
Tue May 18 11:33:41 CEST 2010


Hi,

>     spin=2
>        electrons exact        =          27.94033209
>        electrons integrated   =          27.94033058
>        tolerance              =     0.10E-05

this is just above the tolerance (1.e-6) and acceptable. It is only important if
the deviations are becoming larger.

> WARNING in MODULE ORBITALBASIS(calc_basis):
>  Total iteration step:     2
>  The core states  2s of atom Si sort    5 at R_NN/2=    2.3333
>  seem to be rather big:      0.1362E-01
>  I suggest to treat it as valence state, with fixed compression or to use grouping !
> WARNING in MODULE ORBITALBASIS(calc_basis):
>  Total iteration step:     2
>  The core states  2p of atom Si sort    5 at R_NN/2=    2.3333
>  seem to be rather big:      0.2505E-01

Here the tolerance would be 0.01 and in this case it is probably acceptable.
However, it is always good to put the semicore states into the semicore section (not core)

K.

-- 

----------------------------------------------------
Dr. Klaus Koepernik
Inst. for Theoretical Solid State Physics
Leibniz Institute for Solid State and 
Materials Research Dresden
P.O. Box 270016
D-01171 Dresden, Germany
email: k.koepernik at ifw-dresden.de
Tel:   Germany (0)351 4659360


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