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
