TD-DFT restart

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Victor Volkov

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Oct 15, 2021, 3:48:35 PMOct 15
to cp2k
1.
TDDFT got frozen
2.
there is a file
name-RESTART.wfn
3.
the manual instructions are not about anything
but there are some chat records...
cp3k graffiti on the walls of pompeii

accordingly
under   &SUBSYS
I added

&EXT_RESTART
RESTART_FILE_NAME name-RESTART.wfn
&END EXT_RESTART


and saved the input as
restart.inp
4.
Since there is a blank-knowledge how to command
I made a typical cp2k fantazy line

./cp2k.sopt -i restart.inp -o restart.out

to receive

 EXT_RESTART
   subsection RNG_INIT in section %__ROOT__%FORCE_EVAL%SUBSYS score:  101
   subsection COLVAR in section %__ROOT__%FORCE_EVAL%SUBSYS score:  101
   subsection CORE_COORD in section %__ROOT__%FORCE_EVAL%SUBSYS score:  101
   subsection PRINT in section %__ROOT__%FORCE_EVAL%SUBSYS score:  101
   keyword SEED in section %__ROOT__%FORCE_EVAL%SUBSYS score:  100
 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/            unknown subsection EXT_RESTART of section SUBSYS          *
************************
ha-ha-ha
I am not surprized - RedHat 1997 is back
:-)
Does not matter - better to start from scratch

However,
for the sake of the civillization
(for those who will walk our bones over)
may be there could be a helpful comment
on this matter?

Victor
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