[ADF-LIST] ESR calculation

Erik van Lenthe vanlenthe at scm.com
Mon Apr 10 10:33:20 CEST 2017

Dear Arslan Ullah,

Best is to send such support request to support at scm.com.
It helps if you add the input file that for which you got this error 
message.

The meaning of the error is that the program detects fractional occupations.
NOCC means the number of occupied orbitals. qelec is the number of 
electrons.
Solution is to use an electron configuration with integer occupations.

Best regards,
Erik van Lenthe
SCM

You wrote:
> Hello Everyone
> dear ADF users, I am facing a problem while running ESR EPR 
> calculation for isolated cluster TiIO2, i could not get the required 
> results as calculation stopped with this error
>  .
> "NOCC numbers and total q-elec differ by more than 0.001. Fractional 
> occupations, aborting"
>
> what is the meaning of this error ?
> Please help me in this regard
> -- 
> Kind Regards
>
> Arslan Ullah
> M Phill Researcher
> University of Gujrat
>
>
> _______________________________________________
> ADFlist mailing list
> ADFlist at scm.com
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