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" <abehm...@gmail.com> 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 <liuyunlong0...@126.com> 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" <abehm...@gmail.com> 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 <liuyunlong0...@126.com> 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
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