[CP2K-user] [CP2K:16438] PERIODIC_EFIELD

[Fabian Ducry]

Hi Vit,

You have to change to a newer version to use this feature. 
PERIODIC_EFIELD in MM is only available in cp2k 5.1 and newer.

Cheers,

Fabian

On 07.01.2022 08:09, Vit Jirasek wrote:
> Hello,
> I have an issue regarding the PERIODIC_EFIELD option under the section 
> MM. This should apply electric field of given intensity and 
> polarisation. However, the part of input script (in bold):
>
> ....
>
> &END FORCEFIELD
>
> *&PERIODIC_EFIELD*
>
> **
>
> *INTENSITY 1*
>
> **
>
> *POLARISATION 1 0 0*
>
> **
>
> *&END PERIODIC_EFIELD *
>
> &POISSON
>
> &EWALD
>
> EWALD_TYPE spme
>
> ALPHA .3
>
> GMAX 12
>
> O_SPLINE 6
>
> &END EWALD
>
> &END POISSON
>
> &END MM
>
>
> ends with an error:
>
>
> (BUSTER)jirasekv at elmo3-3:/storage/plzen1/home/jirasekv/MD/cp2k/NVT$ 
> cp2k-Linux-x86-64-intel.popt -i NVT-1e9-TS.inp -o NVT-1e9-TS.out
>
>
> ********************************************************************
>
> *** 10:10:44 ERRORL2 in input_parsing:section_vals_parse unknown ***
>
> *** subsection PERIODIC_EFIELD of section MM ***
>
> ********************************************************************
>
>
> Looking for words in the input similar to the unknown:
>
> 'PERIODIC_EFIELD'
>
> subsection PERIODIC_EFIELD in section %__ROOT__%FORCE_EVAL%DFT
>
> keyword PERIODIC in section %__ROOT__%MOTION%PINT%HELIUM
>
> keyword PERIODIC in section %__ROOT__%FORCE_EVAL%DFT%QS%SE
>
> subsection PERIODIC in section %__ROOT__%FORCE_EVAL%DFT%TDDFPT%XC%HF
>
> subsection PERIODIC in section %__ROOT__%FORCE_EVAL%DFT%XC%HF
>
> enum PERIODIC in section %__ROOT__%FORCE_EVAL%DFT%POISSON for keyword 
> POISSON_SOLVER
>
> enum PERIODIC in section %__ROOT__%FORCE_EVAL%DFT%POISSON for keyword 
> POISSON
>
> enum PERIODIC in section %__ROOT__%FORCE_EVAL%DFT%POISSON for keyword 
> PSOLVER
>
> keyword PERIODIC in section %__ROOT__%FORCE_EVAL%DFT%POISSON
>
> keyword PERIODIC in section %__ROOT__%FORCE_EVAL%DFT%REAL_TIME_PROPAGATION
>
> keyword PERIODIC in section 
> %__ROOT__%FORCE_EVAL%DFT%PRINT%LOCALIZATION%TOTAL_DIPOLE
>
> keyword PERIODIC in section 
> %__ROOT__%FORCE_EVAL%DFT%PRINT%LOCALIZATION%MOLECULAR_DIPOLES
>
> keyword PERIODIC in section %__ROOT__%FORCE_EVAL%DFT%PRINT%MOMENTS
>
> enum PERIODIC in section %__ROOT__%FORCE_EVAL%MM%POISSON for keyword 
> POISSON_SOLVER
>
> enum PERIODIC in section %__ROOT__%FORCE_EVAL%MM%POISSON for keyword 
> POISSON
>
> CP2K failed to parse the input file.
>
> A full description of the input for this CP2K version
>
> can be generated using:
>
> cp2k.sopt --html-manual
>
> The manual for the latest version of CP2K is online available:
>
> http://manual.cp2k.org/trunk
>
> If this input was an input of a previous version
>
> of CP2K, you can try to convert it with --permissive-echo.
>
> However, this will just ignore the unknown keywords ...
>
> CP2K| Abnormal program termination, stopped by process number 0
>
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
>
>
> I am using cp2k version 4.1.
>
> Please, advise. Thank you.
>
>
> Vit Jirasek
>
>
>
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