[CP2K-user] [CP2K:16742] PBC (periodic boundary condition)

[Theoretical Molecular Modeling]

Thank you very mucy for your reply. The input I used was as follows;
&GLOBAL
  PROJECT vib # #
  RUN_TYPE  VIBRATIONAL_ANALYSIS  # # MD ## GEO_OPT  ##
  PRINT_LEVEL LOW
&END GLOBAL
&VIBRATIONAL_ANALYSIS
  THERMOCHEMISTRY
&END VIBRATIONAL_ANALYSIS
.
.
.
Shall I use the following input instead of the above?  Then, Wouldn't there 
be a need for a program like Travis?;
&GLOBAL
  PROJECT vib # #
  RUN_TYPE  VIBRATIONAL_ANALYSIS  # # MD ## GEO_OPT  ##
  PRINT_LEVEL LOW
&END GLOBAL
&VIBRATIONAL_ANALYSIS
*  FULLY_PERIODIC T*
  THERMOCHEMISTRY
&END VIBRATIONAL_ANALYSIS

Best
Cobra


19 Mart 2022 Cumartesi tarihinde saat 12:38:18 UTC+3 itibarıyla tkuehne 
şunları yazdı:

> Dear Cobra, 
>
> both options are possible. For a periodic system, simply don’t 
> forget to activate VIBRATIONAL_ANALYSIS/FULLY_PERIODIC. 
>
> Best, 
> Thomas
>
> Am 19.03.2022 um 09:23 schrieb Theoretical Molecular Modeling <
> gaussi... at gmail.com>:
>
> Hello dear cp2k users
> Does the cp2k program calculate infrared vibration in the PBC (periodic 
> boundary condition) phase or does it only do it in the gas phase?
>
> best ,
>
> Cobra
>
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> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
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