[QE-users] convergence issue cant be reolved

naval singh navalsingh133 at yahoo.com
Wed Oct 19 18:29:27 CEST 2022


Dear QE user,I am a beginner at quantum espresso , until now i did the simulation i never faced the convergence issue but this time i am facing it and the problem is i tried various means available to converge it i am trying to doped nickel atom on borophene sheet while trying to validate a paper present online which was done previously but the system dot conserve i am using paw potentials and did  all the things available online on previous threads about covergence issue but the issue dont resolve the scf correction factor never goes down below 1 and slow i tried lowering mixing bet but that too doesnt do any trick ,and the scf correction factors goes down and then suddenly jumps up .please  suggest any solution sincerely naval kishor 
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