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@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

[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

--
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+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/efa646e0-d171-402d-a427-063888152937n%40googlegroups.com.