[Wannier] Fail to generate Hamiltonian matrix in example01

[Jian-Xin Zhu]

Dear Jonathan,

Thanks a lot for the clarification.
Indeed, I can obtain a good hr.dat file in other examples.

Best regards,

Jianxin



On Aug 1, 2010, at 12:32 PM, Jonathan Yates wrote:

> Jianxin,
>
> Example01 is unusual in that there is no *.eig file to contain the  
> eigenvalues.
> This means that wannier90 does not know anything about the  
> Hamiltonian in the Bloch basis - so it can't transform the  
> Hamiltonian to the wannier basis. So for example if you tried to  
> plot an interpolated band structure wannier90 would refuse to do it,  
> and tell you the eig file was required. It seems that for hr_plot we  
> forgot to include this check, so what you see as *** is just  
> uninitialised data (junk).
>
> In general you will always have an eig file (eg if you used pwscf,  
> abinit, wien2k or one of the other codes with a wannier90  
> interface). Indeed all of the other examples will have an eig file  
> (or will cause one to be generated), so you should get a good hr.dat  
> file from the other examples.
>
> Thanks for the pointing this out (fix is minor, and will be done in  
> the next release)
>
>
> Jonathan
>
>
>
>
> On 1 Aug 2010, at 17:43, Jian-Xin Zhu wrote:
>
>> Dear All,
>>
>> I just got into the examples/example01 in wannier90-1.2.
>> The code runs fine. If I simply add a few lines at the end
>> of gaas.win
>>
>> wannier_plot = true
>> wannier_plot_list = 1
>> hr_plot = true
>> #restart = wannierise
>>
>> and re-do
>> wannier90.x gaas
>>
>> a file gaas_hr.dat is created.
>>
>> However, after I open it, I see something strange --- there are many
>> "*" in the rightmost column.
>> Some portion of the content in file gaas_hr.dat file is shown below.
>>
>>
>>
>> written on  1Aug2010 at 09:37:46
>>           4
>>          19
>>    6    2    2    6    2    6    2    2    2    1    2    2    2
>> 6    2
>>    6    2    2    6
>>   -1   -1    1    1    1************************
>
> -- 
> Department of Materials, University of Oxford, Parks Road, Oxford,  
> OX1 3PH, UK
> tel: +44 (0)1865 612797                http://users.ox.ac.uk/ 
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>
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-- 
################################
Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Email (main): jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov
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