Hi taoohee, Thanks for reminding. It seems I need to spend more time digging the guide.
Best regards, On Mon, Sep 27, 2010 at 11:49 AM, taoohee <[email protected]> wrote: > *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] > -- Changning Niu Address: Mailbox 158, University of Science and Technology Beijing Postcode: 100083 Phone: 86-18901263077 Email: [email protected]
