The ABINIT Users Mailing List ( CLOSED )

[TORRENT Marc <marc.torrent@cea.fr>]

When it done, don't hesitate to give us your results and implementation...

Marc

Takeshi Nishimatsu a écrit :
> Dear Marc Torrent,
>
> Thank you for your advice.
>
> So, real spherical harmonics are equivalent to cubic harmonics (basis
> of irreducible representation of O_h group) for l<=2 and hexagonal
> harmonics (that of D_{6h} group) for l<=3.
>
> Changing the plane-wave part may useful for many purposes of many users.
> But changing the PAW part (only partial_dos_fractions_paw.F90) may be
> easier than changing the plane-wave part as you wrote.
>
> Thank you again! I will try it. -- Takeshi
>
>
> Marc Torrent a ecrit :
>   
> > Dear Takeshi Nishimatsu,
> >
> > The solution of your problem is subtle.
> >
> > In the partial_dos_fractions routine (where the "plane-wave" part of the
> > PAW DOS is computed), COMPLEX spherical harmonics are used !
> > In the partial_dos_fractions_paw routine (where the "on-site" part of
> > the PAW DOS is computed), REAL spherical harmonics are used !
> >
> > REAL spherical harmonics are sum of two COMPLEX spherical harmonics with
> > the same l and with opposite m.
> > You can find the definition of the REAL SH used in Abinit at
> > http://www1.elsevier.com/homepage/saa/eccc3/paper48/eccc3.html or in the
> > initylmr.F90 Abinit file.
> >
> > When you sum over m (this is done in the official version of the code),
> > you obtain the same result either with REAL or COMPLEX spherical harmonics.
> >
> > But, if you discretize each m, the results are differents, except for m=0.
> > For m=1, results are wrong but you get the same value for m=1 and m=-1.
> > For m>=2, results are differents...
> >
> > So, the solution is to "convert" your dos_fractions_m in
> > partial_dos_fractions_paw.F90 from REAL to COMPLEX spherical harmonics
> > (apply some "rotation" matrix)...
> >
> >
> > Marc Torrent
> > CEA-Bruyeres-le-Chatel - France
> >
> >
> > Takeshi Nishimatsu a e'crit :
> >     
> > > Dear all,
> > >
> > > The attached path 14-27.diff is a quick hack for abinit-5.4.4.tar.gz
> > > to get m-decomposed LDOS. You can apply this patch as follows:
> > >
> > >  $ tar zxf abinit-5.4.4.tar.gz
> > >  $ cd abinit-5.4.4/
> > >  $ ./config/scripts/makemake
> > >  $ patch -p0 < SOME/WHERE/14-27.diff
> > >  $ mkdir g95-O3
> > >  $ cd g95-O3
> > >  $ FC=gfortran FCFLAGS=-O3 ../configure
> > >  $ make
> > >
> > > Note that it is the SPHERICAL harmonics decomposition, *not* the
> > > CUBIC harmonics one, i.e. NOT dyz, dzx, dxy, d3z2-r2, and dx2-y2.
> > > Attached scTi-05-Fermi-Teter.tar.gz and scTiPAW-05-Fermi.tar.gz
> > > are test cases (Simple cubic Ti. Still need spgroup=1.).
> > >
> > >  $ tar zxf SOME/WHERE/scTi-05-Fermi-Teter.tar.gz
> > >  $ cd scTi-05-Fermi-Teter
> > >  $ cp POTENTIAL_FILE/22ti.psp.mod .
> > >  $ ../src/main/abinis < files > abinis.log
> > >  $ ./dos.gp
> > >  $ cd ..
> > >  $ tar zxf SOME/WHERE/scTiPAW-05-Fermi.tar.gz
> > >  $ cd scTiPAW-05-Fermi
> > >  $ cp POTENTIAL_FILE/ti_ps.abinit.paw .
> > >  $ ../src/main/abinis < files > abinis.log
> > >  $ ./dos.gp
> > >
> > > I guess m=+2 and m=-2 (magenta and orange lines in both plots)
> > > orbitals of Ti 3d electrons must have the same LDOS. In the
> > > Teter-potential calculation, they are same. But in the PAW
> > > calculation, they are NOT same. (Plots in PDF are attached.)
> > >
> > > Did I make something wrong? Please check my patch and give
> > > me your advice!
> > >
> > >
> > > Happy Thanksgiving and Hacking,
> > >   
> > >       
>
>
>