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How to accelerate convergence in ground state calculations?  [SOLVED]

Posted: Thu Sep 10, 2020 1:50 pm
by tangds
Dear all,

I am running a series calculations of ground state with 108 atoms using 48 cores (in a single node). The settings "autoparal and paral_kgb" are both used in input file. To get the convergence "toldfe=1e-10", about 50 steps are needed, which is quite large. Is it possible to accelerate convergence?

Best,
Daosheng

Re: How to accelerate convergence in ground state calculations?

Posted: Mon Sep 14, 2020 5:40 pm
by ebousquet
Dear Daosheng,
It depends on the system, some can be more pathological than others.
You can find some hints about how to improve convergence of the SCF in the "We2 – Torrent (PDF)" link of the last Abinit school here:
http://palata.fzu.cz/abinitschool/index.php?item=home

Flags that have to be tunes are diemix (diemixmag if magnetic), diemac, nline, etc.

Best wishes,
Eric

Re: How to accelerate convergence in ground state calculations?

Posted: Thu Oct 08, 2020 8:56 am
by tangds
Dear Dr. Eric,

Thanks for your reply.

Best,
Daosheng