Dear Antoine and dear Jose, I met this problem, too. I found the Label.bands file would be obtained as long as LatticeConstant added. I cannot figure out why.
Hope this is helpful to you. Best regards, On Mon, Jul 5, 2010 at 8:00 PM, Jose A. Torres <[email protected]>wrote: > Dear Antoine: > > I guess I can explain at least the extension of "out.fdf": It > is an fdf file that can be used as a standard siesta > input file ... so may be "fdf_log.fdf" could be a better > name :o) > > Other than that, thanks a lot for the detailed report, we > are scrutinizing it from this moment. > Yours > Jose A. > > -- > Jose A. Torres, Ph.D. > SIESTA Manager > > > > > On 7/3/2010 12:38 AM, Antoine Pairet wrote: > >> Dear Siesta developers, >> I think a found a bug in SIESTA when computing bandstructures. >> It occurs when two conditions are met: >> * a structure is read from a STRUCT_IN file (UseStructFile T) >> * the High symmetry Kpoints are defined in reduced coordinates of >> thereciprocal lattice vectors (BandLinesScale ReciprocalLatticeVectors). >> >> A PDF file showing six examples is attached to this email. The >> bandstructures are plotted and key variables of the FDF file are >> specified. The last lines of the corresponding .bands file is also >> given. >> >> FDF files and the STRUCT_IN are also attached to this email. Note that >> the version of SIESTA that is used is version 3.0-b. I have used the >> diff utility to compare the different XV files and make sure the >> geometry ix the same is each case. >> >> By the way, SIESTA outputs the following in SystemLabel.out: >> siesta: A complete list of the parameters used, including default >> values, >> siesta: can be found in file out.fdf >> Shouldn't out.fdf be changed to fdf.log? I think this comes from the >> heritage of Siesta 2 ;-). >> >> Regards, >> Antoine Pairet >> >> PS: Note that I will be unavailable next week, if more information is >> required to track the problem, I will provide them when I come back on >> the 12th of July. >> >> > -- Changning Niu University of Science and Technology Beijing Phone: 86-18901263077 Email: [email protected]
