optimization

Total energy, geometry optimization, DFT+U, spin....

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zjuer
Posts: 42
Joined: Thu Feb 17, 2011 2:05 am

optimization

Post by zjuer » Thu Apr 14, 2011 5:07 pm

Hello all,
I am optimizing Bi2Te3 Slab with abinit, 5 atoms are free to adjust their position while the rest are fixed. The process is really slow. I choose the parameter like this:
ionmov 2
getwfk -1
toldff 5d-7
tolmxf 5d-5
Anyone has ideal about how to accelerate convergence by proper input keyword setting? Thanks.

Best,

Zjuer

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