[CP2K:5555] Re: speeding up scf with OT

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Jul 29 07:18:15 UTC 2014


you are on your own. We currently only use the q4 pseudos and
basis sets. Basis sets for the small core pseudos have to be
generated from scratch.


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

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Carlo 
Sent by: cp... at googlegroups.com
Date: 07/24/2014 06:01PM
Subject: [CP2K:5555] Re: speeding up scf with OT

Hi Marcella,

thank you very much! So, I think I've learned that the last number in both PP and BS is the number of explicit valence electrons.
For Pb, I think it is safer to stick with 14 valence el. However, in the BASIS_MOLPOT file there is no such BS for Pb: only BS for 4 electrons are available.
Could you please advise me on this issue?

Thank you again!

On Thursday, July 24, 2014 8:36:21 AM UTC+1, Marcella Iannuzzi wrote:
Dear Carlo

in your attached input  the basis set and PP for Pb kind seem not to be consistent, 
PP for 14 valence electrons and BS for 4 valence electrons.


On Thursday, June 12, 2014 8:56:32 AM UTC+2, Carlo wrote:
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,
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