PBC (periodic boundary condition)

[Theoretical Molecular Modeling]

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

[Thomas Kühne]

Dear Cobra, 

both options are possible. For a periodic system, simply don’t 

forget to activate VIBRATIONAL_ANALYSIS/FULLY_PERIODIC. 

Best, 

Thomas

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==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

thomas...@upb.de

+49/(0)5251/60-5726

[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: