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
How to accelerate convergence in ground state calculations? [SOLVED]
Moderator: bguster
Re: How to accelerate convergence in ground state calculations?
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
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?
Dear Dr. Eric,
Thanks for your reply.
Best,
Daosheng
Thanks for your reply.
Best,
Daosheng