[CP2K-user] [CP2K:16438] PERIODIC_EFIELD

[Vit Jirasek]

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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