[Wannier] seedname.dat not generated

[Antonio Cammarata]

Dear Arash,

now it's ok. Thanks for your help.

Best

Antonio



On Tue, 2012-01-31 at 17:48 +0000, Arash Mostofi wrote:
> 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
> >>>
> >>> _______________________________________________
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> >>> Wannier at quantum-espresso.org
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> >>>
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