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.
Some time ago also I was wondering about the units of this axis and I tried with different possibilities. So my suggestion is to compute by hand the coordinates on atomic units of two points of one of your bandlines path, calculate its distance and then just divide by the number of points of this bandline and finally, compare with the x-axis of your band structure file. Also you can employ the systemlabel.KP file (in atomic units!) in order to identify high symmetry points and save some math :) Best regards, Eduardo Cifuentes. ------------------------------------------------------- Miguel Eduardo Cifuentes Quintal PhD Student Department of Applied Physics Cinvestav-Merida, Mexico. e-mail: [email protected] -------------------------------------------------------- ---------------------------------------- Miguel Eduardo Cifuentes Quintal PhD Student Department of Applied Physics Cinvestav-Merida, Mexico. e-mail: [email protected] ---------------------------------------- > Date: Fri, 24 Jun 2011 11:45:59 +0800 > From: [email protected] > To: [email protected] > Subject: Re: [SIESTA-L] How to interprete x-axis in bands-file? > > On 06/22/2011 11:19 PM, Eduardo Cifuentes wrote: > > Jan: > > > > The x-axis of the electronic band structure in siesta is on atomic > > units, thats means, 1/bohr. It doesn't matter the units of > > BandLinesScale label in the fdf file, the x-axis always is the distance > > (in recipprocal space) between your points in the BandLines block. > > Thanks a lot for your explanations, from where can I find these > informations given by you? > > Regards. > -- > Hongyi Zhao <[email protected]> > Institute of Semiconductors, Chinese Academy of Sciences > GnuPG DSA: 0xD108493
