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

Arslan Ullah ullaharslan at gmail.com
Tue Apr 11 18:19:12 CEST 2017

thank you so much respected Dr Alexi, its solved.
best Regards

Arslan Ullah

On Apr 11, 2017 2:11 PM, "Alexei Yakovlev" <yakovlev at scm.com> wrote:

> 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 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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