[ADF-LIST] ADFlist Digest, Vol 36, Issue 4

Alexei Yakovlev yakovlev at scm.com
Tue Apr 11 11:11:03 CEST 2017

The fractional occupations may also be a result of a spin-restricted 
open-shell calculation.

Alexei


On 10/04/2017 12:59, Marcel Swart wrote:
> Probably you are using Electron Smearing, which is not recommended
> for normal systems. It is better to use e.g.
>
> Occupations smearq=0.0
> SCF
>  diis ok=0.01
>  mix 0.20 0.15
>  iterations 99
>  converge 1.0e-6 1.0e-4
>  oldscf
> END
>
> Marcel
>
>> On 10 Apr 2017, at 12:00, adflist-request at scm.com 
>> <mailto:adflist-request at scm.com> 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
>
>
> _____________________________________
> Prof. Dr. Marcel Swart, FRSC
>
> ICREA Research Professor at
> Institut de Química Computacional i Catàlisi (IQCC)
> Univ. Girona (Spain)
>
> Chair Young Academy of Europe
> Director IQCC
> Chair COST Action CM1305 (ECOSTBio)
> Organizer Girona Seminar 2018
>
> web
> http://www.marcelswart.eu
> vCard
> addressbook://www.marcelswart.eu/MSwart.vcf
>
>
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