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

Phil G. phil... at aol.com
Mon Jan 22 11:03:26 UTC 2018

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,


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 
>   -- 
>  You received this message because you are subscribed to the Google Groups 
> "cp2k" group. 
>  To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+... at googlegroups.com <javascript:>. 
>  To post to this group, send email to cp... at googlegroups.com <javascript:>. 
>  Visit this group at https://groups.google.com/group/cp2k. 
>  For more options, visit https://groups.google.com/d/optout. 
> [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] 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180122/9759f7d4/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: out_1
Type: application/octet-stream
Size: 11518 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180122/9759f7d4/attachment.obj>

More information about the CP2K-user mailing list