Actually both, Hartree and Rydberg, are atomic units of energy and basically just depends if you are studying physics or chemistry. I don't understand the problem with this issue, and indeed the systemlabel.bands file is in eV.
Best Regards, Eduardo. ---------------------------------------- Miguel Eduardo Cifuentes Quintal PhD Student Department of Applied Physics Cinvestav-Merida, Mexico. e-mail: [email protected] ---------------------------------------- > Date: Sat, 25 Jun 2011 17:39:22 +0800 > From: [email protected] > To: [email protected]; [email protected] > Subject: Re: [SIESTA-L] How to interprete x-axis in bands-file? > > On 06/24/2011 06:32 PM, Hongyi Zhao wrote: > > On 06/24/2011 01:03 PM, Miguel Eduardo Cifuentes Quintal wrote: > >> > >> Well, if I'm right, the internal units of siesta and others DFT-codes > >> are the atomics ones, but for this specific case you can take a look at > >> the bands.F file in the source directory of the siesta code, and confirm > >> this by yourself. > > > > Thanks a lot, I can find the following things in bands.F: > > > > ---------------- > > C *************************** UNITS *********************************** > > C Lengths in atomic units (Bohr). > > C k vectors in reciprocal atomic units. > > C Energies in Rydbergs. > > The energy's atomic unit is Hartree, not Rydberg, according to your > above description, I cann't understand why use the Rydberg as energy's > unit in bands.F. Any hints? > > > C ***************** BEHAVIOUR ***************************************** > > ---------------- > > Regards. > -- > Hongyi Zhao <[email protected]> > Institute of Semiconductors, Chinese Academy of Sciences > GnuPG DSA: 0xD108493
