[CP2K-user] [CP2K:15275] What is wavenumber_t?

Krack Matthias (PSI) matthi... at psi.ch
Mon May 3 12:32:25 UTC 2021

Hello Junbo

Time can be specified as an inverse frequency and a frequency can be converted to wavenumbers when it is divided by the speed of light c. Thus the conversion factor for wavenumbers to time is basically c, e.g.

TIME [wavenumber_t] 33356.40952

is equivalent to

TIME [fs] 1.0

1 [fs] = 100*33356.40952*c*1.0E-15 [1/cm]

when c is given as 299792458 m/s.



Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Junbo Lu
Gesendet: Montag, 3. Mai 2021 07:53
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:15275] What is wavenumber_t?

Hello everyone,
  I see that there is wavenumber_t as time unit in CP2K. So what is wavenumber_t, and how could we convert wavenumber_t to fs? Could anyone give a help? I would be very appreciated!
  With my best regards,
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