[CP2K:5396] speeding up scf with OT

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Jun 12 07:50:52 UTC 2014


Hi

your choice of options in the OT section is not optimal.
You have to use a Preconditioner and I would at least in
later runs (after a first optimization) use the DIIS Minimizer.

The first optimization can often be rather difficult. In order
to update the preconditioner, you should use the OUTER_SCF
section. An inner loop of 10-20 iterations is reasonable.

Your basis/pseudo look OK.

greetings

Juerg 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
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CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Carlo 
Sent by: cp... at googlegroups.com
Date: 06/12/2014 08:56AM
Subject: [CP2K:5396] speeding up scf with OT

Dear users,

I am a real newby with cp2k, I would like to use it to optimize a structure geometry.
I have a problem with the scf convergence. I see that the total energy is constantly decreasing during the OT steps, but after 300 steps it is still not converged.
Could you reccomend any useful tips to increase the speed, like mixing, etc?

What do you think about the basis set + pp I am using?


Thank you,
Carlo
  
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[attachment "optimization.inp" removed by Jürg Hutter/at/UZH]



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