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<p>Hi Vit,</p>
<p>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.</p>
<p>Cheers,</p>
<p>Fabian<br>
</p>
<div class="moz-cite-prefix">On 07.01.2022 08:09, Vit Jirasek wrote:<br>
</div>
<blockquote type="cite"
cite="mid:efa646e0-d171-402d-a427-063888152937n@googlegroups.com">
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<div>Hello,</div>
<div>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):</div>
<div><br>
</div>
<div>....</div>
<div> <span></span>
<p>
&END FORCEFIELD</p>
<p><b>&PERIODIC_EFIELD</b></p>
<b>
</b>
<p><b> INTENSITY 1</b></p>
<b>
</b>
<p><b> POLARISATION 1
0 0</b></p>
<b>
</b>
<p><b> &END
PERIODIC_EFIELD </b></p>
<p> &POISSON</p>
<p> &EWALD</p>
<p> EWALD_TYPE
spme</p>
<p> ALPHA .3</p>
<p> GMAX 12</p>
<p> O_SPLINE 6</p>
<p> &END EWALD</p>
<p> &END POISSON</p>
<p> &END MM</p>
<p><br>
</p>
<p>ends with an error:</p>
<p><br>
</p>
<p> <span></span> </p>
<p>
(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</p>
<p><br>
</p>
<p>
********************************************************************</p>
<p> *** 10:10:44
ERRORL2 in input_parsing:section_vals_parse unknown ***</p>
<p> *** subsection
PERIODIC_EFIELD of section MM ***</p>
<p>
********************************************************************</p>
<p><br>
</p>
<p> </p>
<p> Looking for words
in the input similar to the unknown: </p>
<p> 'PERIODIC_EFIELD'</p>
<p> </p>
<p> subsection
PERIODIC_EFIELD in section %__ROOT__%FORCE_EVAL%DFT</p>
<p> keyword PERIODIC
in section %__ROOT__%MOTION%PINT%HELIUM</p>
<p> keyword PERIODIC
in section %__ROOT__%FORCE_EVAL%DFT%QS%SE</p>
<p> subsection
PERIODIC in section %__ROOT__%FORCE_EVAL%DFT%TDDFPT%XC%HF</p>
<p> subsection
PERIODIC in section %__ROOT__%FORCE_EVAL%DFT%XC%HF</p>
<p> enum PERIODIC in
section %__ROOT__%FORCE_EVAL%DFT%POISSON for keyword
POISSON_SOLVER</p>
<p> enum PERIODIC in
section %__ROOT__%FORCE_EVAL%DFT%POISSON for keyword POISSON</p>
<p> enum PERIODIC in
section %__ROOT__%FORCE_EVAL%DFT%POISSON for keyword PSOLVER</p>
<p> keyword PERIODIC
in section %__ROOT__%FORCE_EVAL%DFT%POISSON</p>
<p> keyword PERIODIC
in section %__ROOT__%FORCE_EVAL%DFT%REAL_TIME_PROPAGATION</p>
<p> keyword PERIODIC
in section
%__ROOT__%FORCE_EVAL%DFT%PRINT%LOCALIZATION%TOTAL_DIPOLE</p>
<p> keyword PERIODIC
in section
%__ROOT__%FORCE_EVAL%DFT%PRINT%LOCALIZATION%MOLECULAR_DIPOLES</p>
<p> keyword PERIODIC
in section %__ROOT__%FORCE_EVAL%DFT%PRINT%MOMENTS</p>
<p> enum PERIODIC in
section %__ROOT__%FORCE_EVAL%MM%POISSON for keyword
POISSON_SOLVER</p>
<p> enum PERIODIC in
section %__ROOT__%FORCE_EVAL%MM%POISSON for keyword POISSON</p>
<p> </p>
<p> CP2K
failed to parse the input file.</p>
<p> A full
description of the input for this CP2K version</p>
<p> can be
generated using:</p>
<p> </p>
<p> cp2k.sopt --html-manual</p>
<p> </p>
<p> The
manual for the latest version of CP2K is online available:</p>
<p> </p>
<p> <a class="moz-txt-link-freetext" href="http://manual.cp2k.org/trunk">http://manual.cp2k.org/trunk</a></p>
<p> </p>
<p> If
this input was an input of a previous version</p>
<p> of
CP2K, you can try to convert it with --permissive-echo.</p>
<p> However, this will just ignore the unknown keywords ...</p>
<p> </p>
<p> CP2K| Abnormal
program termination, stopped by process number 0</p>
<p>application called
MPI_Abort(MPI_COMM_WORLD, 1) - process 0</p>
<p><br>
</p>
<p>I am using cp2k version 4.1.</p>
<p>Please, advise. Thank you.</p>
<p><br>
</p>
<p>Vit Jirasek</p>
<p><br>
</p>
<p><br>
</p>
</div>
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