[Wannier] seedname.dat not generated

[Arash Mostofi]

Dear Antonio,

If you are using version 1.2 of Wannier90, then the keyword write_proj 
is there - though I think you are correct that it is not mentioned in 
the user guide.

Because the projection of each WF onto the original set of Bloch states 
is trivially unity in the case of no disentanglement (ie, all WFs fully 
occupied), you will only see this information written to the *.wout file 
if you perform a calculation with disentanglement.

Best wishes,

Arash

--
Dr Arash A Mostofi
Departments of Materials and Physics
Deputy Director, CDT on Theory and Simulation of Materials
Imperial College London, London SW7 2AZ, UK
+44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi

On 31/01/2012 16:19, Antonio Cammarata wrote:
> Dear Arash,
>
> thanks for your reply. I tried to set "write_proj = .true." but I dind't
> get any further information, the output file was the same I get without
> setting that keyword. I saw also that such keyword is not mentioned in
> the user guide.
>
> Thanks again for your reply.
>
> All the best
>
> Antonio
>
> On Fri, 2012-01-27 at 11:38 +0000, Arash Mostofi wrote:
>> Dear Antonio,
>>
>> This extra output file (*.dat) must be a feature of the implementation
>> of the interface in Abinit.
>>
>> Wannier90 writes the spreads to the main output file (*.wout). Also, if
>> you set "write_proj = .true." in the input file (*.win), then the
>> projection of each WF on the original bands in the outer window are
>> written to the main output file as well. With this information, you
>> should be able to achieve what you want.
>>
>> Best wishes,
>>
>> Arash
>>
>> --
>> Dr Arash A Mostofi
>> Departments of Materials and Physics
>> Deputy Director, CDT on Theory and Simulation of Materials
>> Imperial College London, London SW7 2AZ, UK
>> +44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi
>>
>> On 20/01/2012 00:45, Antonio Cammarata wrote:
>>> Dear All,
>>>
>>> I'm performing calculations on a perovskite structure using VASP.
>>> I got the MLWF and the band structure for my system and I tried to
>>> visualize the Wannier Centers using the seedname_centres.xyz file.
>>>
>>> I saw in this website:
>>> http://inac.cea.fr/L_Sim/BigDFT/tutorials/H3C-Wannier.html
>>> at the section "Visualizing the results with V_Sim"
>>> that each center can be colored depending on its occupation and
>>> represented by a sphere with a radius proportional to its spread. This
>>> can be done by means of the seedname.dat file that is generated by
>>> Wannier90. My problem is that I do not get this file, neither there is
>>> some keyword to generate it (such file is not even mentioned in the
>>> wannier90 user manual). How can I generate this file?
>>>
>>> Thanks a lot in advance for your kind reply.
>>>
>>> All the best
>>>
>>> Antonio Cammarata
>>>
>>> _______________________________________________
>>> Wannier mailing list
>>> Wannier at quantum-espresso.org
>>> http://www.democritos.it/mailman/listinfo/wannier
>>>
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