rds,
Daniel Bennett
From: siesta-l-requ...@uam.es on behalf of Andrei
Postnikov
Sent: 23 April 2024 07:09
To: Siesta-l
Cc: deb.jyotirmo...@gmail.com
Subject: Re: [SIESTA-L] Regarding SCF convergence issue during optimization
Hi,
you provide too few information. Of course just i
Hi,
you provide too few information. Of course just increasing the number of
iterations won't bring you further
if there is no convergence. General advises might be as follows:
- Check that you are using diagonalisation and NOT order-N scheme before you
fix the things and
"know what you are
Dear Sir/Madam,
I want to optimize a heterostructure consisting of 235 atoms. But I am
facing an error every time "SCF did not converge in the maximum number of
steps". I have gradually increased the "MaxSCFIterations" however, I have
not been able to solve this issue. Please help me in this
