[CP2K-user] [CP2K:16438] PERIODIC_EFIELD
Vit Jirasek
jirasek at ipp.cas.cz
Fri Jan 7 07:09:49 UTC 2022
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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