The ABINIT Users Mailing List ( CLOSED )

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

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,
>