[QE-users] charge is wrong: smearing is needed

[Ari P Seitsonen]

Dear Mohamed,

   At least you have an odd number of electrons but you do not specify a 
spin polarisation in your input. The system might well be a doublet or a 
quartet...

   You can also try using with the smearing/broadening of the occupation 
numbers: It does not harm, and if and when the self-consistent cycle has 
converged you can investigate if there is indeed a gap between the 
occupied and unoccupied orbitals or not.

   (Usually in a system with vacuum I use the mixing mode 'local-TF')

     Greetings from Paris,

        apsi

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   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Sat, 2 Nov 2019, Mohamed Ahmed Abd-Elati wrote:

> Dear all I am tried many times to do relax step for  GQDs structures using an attached input file but I faced the error attached also here. I am used the
> same input file for the same structure in case of oxygen passivation ( not nitrogen ) and no errors appeared.
> thanks
> Mohammed A. Abdelati 
> Assistant Lecturer
> Laser Applications in Metrology Photochemistry and Agriculture (LAMPA) Department, National Institute of Laser Enhanced Sciences (NILES), Cairo
> University, Giza, Egypt. 
> Mobile   +20 1009752922 
> Home    +201152605076
> E-mail    ma1986ff at yahoo.com
> 
>