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General Questions and Answers / the calculation did not converge to the requested tolerance (NEGF study)
« on: June 13, 2021, 13:54 »
I perform NEGF calculation for substituted (-CH3) graphene nanoribbon.
But I get converge issue?
I made maximum step=1000. I also get "the calculation di not converge to the requested tolerance" warning.
I think, this should be the last solution. it has not been solved, yet.
then,
https://docs.quantumatk.com/technicalnotes/negf_convergence_guide/negf_convergence_guide.html
I read above linked page.
K points= 1x1x150
mesh cut-off=150
is there an easy solution?
can you help me?
But I get converge issue?
I made maximum step=1000. I also get "the calculation di not converge to the requested tolerance" warning.
I think, this should be the last solution. it has not been solved, yet.
then,
https://docs.quantumatk.com/technicalnotes/negf_convergence_guide/negf_convergence_guide.html
I read above linked page.
K points= 1x1x150
mesh cut-off=150
is there an easy solution?
can you help me?