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DOS of PbTiO3


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  • From: occupierliu@yahoo.com.cn
  • To: forum@abinit.org
  • Subject: DOS of PbTiO3
  • Date: Sun, 28 Aug 2005 03:28:38 +0200

Abinit users:
Hi! I'm trying to calculate the DOS and PDOS of PbTiO3. The problem
is there is a strong d orbit of Pb in DOS and PDOS. Since the valence
electron of Pb is s, I have no idea why d orbit of Pb appears intensively.
The pseudopotentials files are "82pb.960808c.mod", "8o.phoney.mod"
and "22ti.psp.mod" downloaded from the website of abinit homepage.

# Here ABINIT input file
brvltt 0
spgroup 99

ndtset 2
prtdos1 2
getwfk2 -1
prtdos2 3

#SCF calculation
iscf 5 #5 is default
kptopt 1 #usual mode for GS
ngkpt 8 8 8
toldfe 1.0d-12

#Common Data Definition of the unit cell
acell 7.089 7.089 8.003 #Bohr
rprim 1.0 0.0 0.0 #primitive vector
0.0 1.0 0.0
0.0 0.0 1.0
ntypat 3 #number of atom type
znucl 82 8 22 #Pb,O,Ti
natom 5 #number of atoms in the primitive cell
natrd 4
typat 1 3 2 2 #index of the atom read from the input file
xred #vector of atom positions in cartesian
coordinates
0.0 0.0 0.0
0.5 0.5 0.5
0.5 0.5 0.0
0.5 0.0 0.5
ecut 40 #SCF cutoff energy
ixc 3 #exchange-correlation type, 3 is not default
occopt 1 #1 is default, it controls the electron in the
band.
nstep 100 #SCF max step in each cycle.
diemac 6.0 #isolator

You can get output files of DOS from this website:
http://us.f1f.yahoofs.com/bc/43110cae_e9b0/bc/For+Abinit/DOS.rar?bfTaREDBCc0_IHGY
I appreciate any advice.



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