Liu, I have tried to run your input file with siesta-trunk-364, siesta-3.1pl-9, and siesta-trunk-411, and it seems that trunk-411 is hanging at the writewavefunctions step for me. It's not printing out any 'maxk' business, just not completing the wavefunction-writing output in 30 minutes when it took 45 seconds in the other codes I've tried. If you are not using the vdw-xc that is included in the trunk versions, why not just use a different version of siesta to write the wavefunctions? Have you tried a more recent trunk version? I have checked the changelog and saw that writewave.f has been amended to include greater functionality at trunk-414, you might wish to try trunk-424 and see if that version will write the wavefunctions correctly.
Also, unrelated to your issue, I noticed you may want to tighten up your Monkhorst-Pack k-point grid to at least 30x30x1 to get a good description of the dispersion of the energy bands close to the K point in the BZ. It may make the difference between a band structure that makes sense and one that looks like garbage. Best, On Thu, Nov 8, 2012 at 1:42 AM, liuyunlong0902 <[email protected]>wrote: > Thanks for your suggestion. Here I include the input and output file, > which is just an example for calculating graphene energyband. This work can > run well on the old version 'siesta-3.0-rc2' ,but not the new version > 'siesta-trunk-411'. I check the 'maxk' in 'writewave.F' of both version, > but find nothing difference. > > > Best, > -- > Liu > > > At 2012-11-08 09:54:03,"Abraham Hmiel" <[email protected]> wrote: > > What follows is a general explanation for what to do in this case and ones > like it. In this case, what I did is to run the following command in the > /Src/ directory of my SIESTA build to see where all the instances of 'maxk' > were (I'm using trunk-364 at the moment, it shouldn't be too different, > though): > > [Src] >> grep 'maxk' * > > and the output found files that use 'maxk' in a bunch of the files. There > is a lot of output here, and I'll spare you the whole list, but one of > these files has the error message you specificed, so take a look at > 'writewave.F' to see if you're doing anything wrong. > > You didn't include your input file with your message, and it would help to > diagnose the problem. I would double-check that you're using the correct > syntax for the "WaveFuncKPoints" fdf block by examining the source core for > the initwave and wwave subroutines. > > There is no substitute for reading the source code :) > > On Wed, Nov 7, 2012 at 11:34 AM, liuyunlong0902 <[email protected]>wrote: > >> Dear Abraham Hmiel, >> Thanks for your help! >> Besides, I have another problem in running SIESTA new version >> 'siesta-trunk-411', when submit a siesta work, the output file give the >> warning "Writing Wavefunction: parameter Maxk too small", So how I can >> change the parameter 'Maxk' ? Thanks again. >> >> Best, >> -- >> Liu >> At 2012-11-05 19:33:31,"Abraham Hmiel" <[email protected]> wrote: >> >> Liu, >> >> Try increasing the value of the 'maxb' parameter in gnubands.f, >> (increasing from 100 to something like 5000) and then re-compiling >> gnubands.f and then trying it again. >> >> Best, >> >> On Mon, Nov 5, 2012 at 6:15 AM, liuyunlong0902 <[email protected]>wrote: >> >>> Dear all, >>> I have difficulty in post-processing the energy band. When the >>> generated '*.bands' file is handled by 'gnubands', warning is that >>> 'Dimensions in gnubands too small'. Would anyone help me solve the problem? >>> >>> Regards, >>> >>> --- >>> Liu >>> >>> >> -- >> *Abraham Hmiel* >> Katherine Belz Groves Fellow in Nanoscience >> Xue Group, College of Nanoscale Science and Engineering at SUNY Albany >> http://abehmiel.net/about >> >> >> >> >> > > > -- > *Abraham Hmiel* > Katherine Belz Groves Fellow in Nanoscience > Xue Group, College of Nanoscale Science and Engineering at SUNY Albany > http://abehmiel.net/about > > > > > -- *Abraham Hmiel* Katherine Belz Groves Fellow in Nanoscience Xue Group, College of Nanoscale Science and Engineering at SUNY Albany http://abehmiel.net/about
