The ABINIT Users Mailing List ( CLOSED )

[Takeshi Nishimatsu <takeshi@physics.rutgers.edu>]

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,
-- 
 Takeshi Nishimatsu
 http://loto.sourceforge.net/feram/   Fast MD program for perovskite-type 
ferroelectrics

Attachment: 14-27.diff.gz
Description: GNU Zip compressed data

Attachment: scTi-05-Fermi-Teter.pdf
Description: Adobe PDF document

Attachment: scTiPAW-05-Fermi.pdf
Description: Adobe PDF document

Attachment: scTi-05-Fermi-Teter.tar.gz
Description: GNU Zip compressed data

Attachment: scTiPAW-05-Fermi.tar.gz
Description: GNU Zip compressed data