[CP2K:5396] speeding up scf with OT

Carlo carlom... at gmail.com
Tue Jul 22 17:14:41 UTC 2014

Thank you Juerg,

I have been able to make the SCF converge. 
However, during the cell optimization the structure "collapses" to a very 
weird geometry very far from what expected...
I think that having a good relaxed geometry is a must in order to have a 
reliable MD.

Can someone advise me on how to improve my structural optimization?
Attached you may find my input file an the positions after optimization.

Thank you in advance,

On Thursday, June 12, 2014 8:50:58 AM UTC+1, jgh wrote:
> 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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> Winterthurerstrasse 190 
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> --------------------------------------------------------------- 
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Carlo 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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