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

Marcel Swart marcel.swart at udg.edu
Mon Apr 10 12:59:33 CEST 2017

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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