Liu,
You should upgrade to the latest versions, both along the 3.X branch
and the development ("trunk") branch.
Alberto
On Thu, Nov 8, 2012 at 7:42 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
>
>
>
>
