[CP2K:9868] how to boost the MD simulation?

[Phil G.]

Hello Juerg,

thank you for your reply. 
According to the trajectory file the system consisting of LiNbO3 and water 
seems to be equilibrated when their atom positions do not change anymore 
for at least 20 steps during geometry optimization. So I have started a new 
MD simulation with OT instead of DIAGONALIZATION in the SCF section. After 
start of MD simulation an error occurs: 

OT with ADDED_MOS/=0 not implemented

Should I delete the line ADDED_MOS or have to set a value unless zero?
For further information, see input file in the first message above and the 
output file is attached here.
Kind regards,

Phil

Am Dienstag, 16. Januar 2018 10:32:23 UTC+1 schrieb jgh:
>
> Hi 
>
> you first have to be sure that you can converge the wavefunction. 
> Only if that works fine you should start MD. 
> Also try to avoid diagonalization, use OT if possible. 
> Finally, if all works fine and you can try to get stable MD and 
> optimize the localization. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----"'Phil G.' via cp2k" <cp... at googlegroups.com <javascript:>> wrote: 
> ----- 
> To: cp2k <cp... at googlegroups.com <javascript:>> 
> From: "'Phil G.' via cp2k" <cp... at googlegroups.com <javascript:>> 
> Date: 01/16/2018 09:45AM 
> Subject: [CP2K:9868] how to boost the MD simulation? 
>
> Dear all, 
>
> in order to determine the infrared (IR) and raman spectrum of interfacial 
> water at LiNbO3, MD simulation was run using CP2K (module version 3.0, 
> because 5.1 does not run due to possible bug with intel) with calculation 
> of wannier centers (wannierout.xyz). I set the calculation for 4 days and 
> after this time I got output files which contain results of only 3 steps. 
> Why the calculation took so long for only 3 steps? Is there any mistake in 
> the input file and how can I boost the MD simulation with wannier center 
> calculation? 
>
> Kind regards, 
>
> Phil 
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> [attachment "input.inp" removed by Jürg Hutter/at/UZH] 
> [attachment "crystal.xyz" removed by Jürg Hutter/at/UZH] 
> [attachment "out" removed by Jürg Hutter/at/UZH] 
>
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