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
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@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 ma198...@yahoo.com
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