[CP2K:157] Re: merged wannier center and coordinate output file
teodor... at gmail.com
Thu Jul 12 22:16:25 UTC 2007
> so if cp2k cannot do it as it is right now, can you give
> me any hints, on how i could implement this without having
> to read through all of the source code? the way i see it,
It is available now the possibility to dump the IONS+CENTERS stuff in
xyz, dcd and atomic format...
The keyword is DFT%PRINT%LOCALIZATION%IONS+CENTERS (default FALSE..
so that the old format is produced normally)..
If this keyword is switched to .TRUE. the IONS+CENTERS format is
produced instead (particles+wannier centers)..
The keyword FORMAT controls the format of the IONS+CENTERS info..
The keyword FORMAT has no effects if the keyword IONS+CENTERS is set
regtest: test/QS/regtest-gpw-4/H2O-debug-4.inp is an example of the
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