The ABINIT Users Mailing List ( CLOSED )

[Edouard Duriau <edouard.duriau@gmail.com>]

Dear Dr Hamann,

I have desperately tried to build v.5.7.3 on my machine but could not do
it successfully (not yet familiar with Linux).

Could you please send me your Linux/Intel x86 version as proposed?


Ed


On Mon, 2009-06-08 at 21:23 -0400, D. R. Hamann wrote:
> Dear Ed,
> 
> The wannier90 interface for GW is only available in 5.7.3+.  I'm
> honestly not sure why only Opteron and Apple binaries are being
> provided at present.  Xavier?
> 
> If we don't get any response within a few days, I'll send you my
> Linux/Intel x86 abinis binary for 5.7.3.  My abinip (parallel) binary
> is installation dependent, and probably will not work on another
> system.
> 
> Best regards,
> Don Hamann
> 
> Edouard Duriau wrote: 
> > Dear Dr. Hamann,
> > 
> > 
> > I have found your different article on GW corrections in the
> > framework of the Wannier orbitals and that is precisely what I was
> > looking for.
> > Thank you very much for your help! Your articles will definitely
> > help me quite a lot!
> > 
> > Just another question: is it possible to run
> > tests/wannier90/Input/t03.in & t03o_DS7_w90.win using abinit 5.3.X
> > instead of 5.7.4?
> > I couldn't find a compiled version for my machine (Linux/Intel x86)
> > and since I am new to Linux (and I have no FORTRAN compiler), I was
> > wondering is there was a way to find it compiled or to find a way to
> > make it myself.
> > 
> > Ed
> > 
> > 
> > 
> > 
> > On Mon, Jun 1, 2009 at 7:51 PM, D. R. Hamann
> > <drhamann@mat-simresearch.com> wrote:
> >         Dear Edouard,
> >         
> >         The best approach to this is to calculate the GW band
> >         structure on a uniform grid and use maximally localized
> >         Wannier functions to produce an accurate interpolated band
> >         structure.  This requires setting the input variable
> >         prtwant=3, as well as several other steps.  See the
> >         following (in version 5.7.4):
> >         
> >             The wannier90 tutorial (and the key references cited
> >         there)
> >             tests/wannier90/Input/t03.in & t03o_DS7_w90.win
> >             R. Shaltaf et al., Phys. Rev. B 79, 195101 (2009) and D.
> >         R. Hamann and D. Vanderbilt, Phys. Rev. B 79, 045109 (2009).
> >         
> >         Depending on the system you are treating, it may take some
> >         experimentation to find the best choice of Wannier
> >         functions, energy windows, etc. to get the results you
> >         want.
> >         
> >         Good luck.
> >         
> >         Don Hamann 
> >         
> >         
> >         Edouard Duriau wrote: 
> >         > Hello all!
> >         > 
> >         > I would like to know if it is possible to run a simulation
> >         > that calculates GW corrections for the whole band
> >         > structure.
> >         > Is there a specific command I didn't find or do I have to
> >         > do it another way?
> >         > 
> >         > Thanks a lot upfront!
> >         > 
> >         > Edouard Duriau
> >         
> >         
> >         -- 
> >         D. R. Hamann
> >         Mat-Sim Research LLC    | Department of Physics
> >         P.O. Box 742            |  and Astronomy
> >         Murray Hill, NJ 07974   | Rutgers University
> >         phone: 908-370-8079     | 732-445-5500, x4381
> >         
> >         email: drhamann@mat-simresearch.com
> >         
> >             
> > 
> 
> -- 
> D. R. Hamann
> Mat-Sim Research LLC    | Department of Physics
> P.O. Box 742            |  and Astronomy
> Murray Hill, NJ 07974   | Rutgers University
> phone: 908-370-8079     | 732-445-5500, x4381
> 
> email: drhamann@mat-simresearch.com
>