DOS AND PDOS for PbTiO3

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DOS AND PDOS for PbTiO3

Postby MANISH ANAND » Wed Oct 12, 2016 9:23 am

Hi Abinit users,
I wanted to calculate total density of states and partial density of states for PbTiO3.I have used HGH pseudopotential. here is the the content of of my input file. As PbTiO3 is an insulator in cubical phase. I should get a band but I am not able to observe it also I am not able to figure out to calulate total partial density of states out of angular momentum resolved PDOS. The DOS plot is also attached in as "dos.pdf".
#Definition of the unit cell
ndtset 3
prtden1 1
acell 3.89239000 3.89239000 3.89239000 # The keyword "acell" refers to the
# lengths of the primitive vectors (in Bohr)
rprim 1 0 0
0 1 0
0 0 1 # This line, defining orthogonal primitive vectors,
# is commented, because it is precisely the default value of rprim

#Definition of the atom types
ntypat 3 # There is only one type of atom
znucl 82 22 8 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Hydrogen.


#Definition of the atoms
natom 5 # There are 91 atoms in the complex
typat 1 2 3 3 3 # The formula of the complex is C_33 H_29 N_12 O_13 Cl_3 Fe

#Definition of the planewave basis set
ecut 40 # Maximal plane-wave kinetic energy cut-off, in Hartree
#Definition of the k-point grid
kptopt 1
occopt1 1
ngkpt1 15 15 15
ngkpt2 15 15 15
nband1 17
#Definition of the SCF proceed # Maximal number of SCF cycles
#toldff 1.0d-8
diemac 4.0
toldfe 1.0d-10
ixc 1
nstep 200

prtdos2 1
occopt2 7
tsmear2 0.02
iscf2 -3
getden2 -1
nband2 20
prtdos3 3
#ngkpt2 10 10 10
#nband 20 # Here, we follow the prescriptions for molecules
#ionmov 2
#ntime 20
#optcell 2
#dilatmx 1.5
#tolmxf 1.0d-6
#getden2 -1
#getwfk2 -1
tolwfr2 1.0d-15
occopt3 7
iscf3 -3
tolwfr3 1.0d-20
getden3 -1
dosdeltae3 0.01
natsph3 5
iatsph3 1 2 3 4 5
ratsph3 3.50 4.50 1.5 1.5 1.5
# coordinate of the complex
xred
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000

#%% [files]
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% descrition = DFT calculation for PbTiO3
Attachments
DOS.pdf
Density of state
(5.9 KiB) Downloaded 250 times
MANISH ANAND
 
Posts: 4
Joined: Tue Aug 23, 2016 11:58 am

Re: DOS AND PDOS for PbTiO3

Postby Jordan » Thu Oct 13, 2016 8:50 am

Hi

Your acell is wrong.
Abinit expects bohr but you use angstrom. So you can change you acell to bohr (*0.52918) or add the word angstrom after the three parameters.

With such a small acell (3.89 bohr) your system is under high pressure and thus becomes metallic.

Cheers

Jordan
Jordan
 
Posts: 281
Joined: Tue May 07, 2013 9:47 am


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