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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