Hi Niu: The manu has said about it, see "LatticeConstant": NOTE: A LatticeConstant value, even if redundant, might be needed for other options, such as the units of the k-points used for band-structure calculations. This mis-feature will be corrected in future versions.
2010-09-27 taoohee 发件人： Changning Niu 发送时间： 2010-09-27 10:32:08 收件人： siesta-l 抄送： 主题： Re: [SIESTA-L] bug? using STRUCT_IN along with BandLinesScaleReciprocalLatticeVectors 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]
