Electronic PDOS for different atoms looks the same
Posted: Thu Dec 22, 2011 8:23 am
Dear all,
I'm trying to calculate the el. PDOS for 1T phase of TiSe2. However, when I plot the PDOSs of Ti and Se using prtdos 3 (from t11o_DS2_DOS_AT0001 and t11o_DS2_DOS_AT0002 files), they look the same, for each l. Since this is wrong, I'm wondering if I have missed smth seriously in the input file. But I cannot find any mistake there. Calculations converge nicely and the structure is relaxed. I tried changing the ratsph value, but without significant changes in the output.
I would appreciate any help with this problem.
Yours,
Igor Lukacevic
Input file
# Crystalline TiSe2
# 1T structure
# Computation of partial DOS - tetrahedron method
ndtset 2
#Dataset 1 : SCF calculation
#***************************
ngkpt1 6 6 3
tolvrs1 1.0d-18
prtden1 1
#Dataset 2 : DOS calculation
#***************************
iscf2 -3
getden2 1
getwfk2 1
prtdos2 3
# prtdosm2 1
dosdeltae2 0.0005
ngkpt2 12 12 6
tolwfr2 1.0d-16
shiftk2 0.0 0.0 0.0
prtdensph2 1
ratsph2 2.29 2.03 2.03
#Definition of the unit cell
#***************************
acell 2*6.8369574340E+00 1.3128810237E+01
angdeg 90 90 120
spgroup 164
brvltt -1
#Definition of the atom types
#****************************
ntypat 2
znucl 22 34 34
#Definition of the atoms
#***********************
natom 3
typat 1 2 2
xred 0.0 0.0 0.00
1/3 2/3 0.22264914608
2/3 1/3 -0.22264914608
#Definition of the planewave basis set
#*************************************
ecut 50
ecutsm 0.5
dilatmx 1.2
#Definition of the k-point grid
#******************************
kptopt 1
nshiftk 1
shiftk 0.5 0.5 0.5
#Definition of the SCF procedure
#*******************************
nstep 100
iscf1 7
npulayit 16
nnsclo 12
nline 14
#XC info & occupance options
#***************************
ixc 11
nband 20
occopt 4
tsmear 0.04
#Time option
#***********
timopt 2
I'm trying to calculate the el. PDOS for 1T phase of TiSe2. However, when I plot the PDOSs of Ti and Se using prtdos 3 (from t11o_DS2_DOS_AT0001 and t11o_DS2_DOS_AT0002 files), they look the same, for each l. Since this is wrong, I'm wondering if I have missed smth seriously in the input file. But I cannot find any mistake there. Calculations converge nicely and the structure is relaxed. I tried changing the ratsph value, but without significant changes in the output.
I would appreciate any help with this problem.
Yours,
Igor Lukacevic
Input file
# Crystalline TiSe2
# 1T structure
# Computation of partial DOS - tetrahedron method
ndtset 2
#Dataset 1 : SCF calculation
#***************************
ngkpt1 6 6 3
tolvrs1 1.0d-18
prtden1 1
#Dataset 2 : DOS calculation
#***************************
iscf2 -3
getden2 1
getwfk2 1
prtdos2 3
# prtdosm2 1
dosdeltae2 0.0005
ngkpt2 12 12 6
tolwfr2 1.0d-16
shiftk2 0.0 0.0 0.0
prtdensph2 1
ratsph2 2.29 2.03 2.03
#Definition of the unit cell
#***************************
acell 2*6.8369574340E+00 1.3128810237E+01
angdeg 90 90 120
spgroup 164
brvltt -1
#Definition of the atom types
#****************************
ntypat 2
znucl 22 34 34
#Definition of the atoms
#***********************
natom 3
typat 1 2 2
xred 0.0 0.0 0.00
1/3 2/3 0.22264914608
2/3 1/3 -0.22264914608
#Definition of the planewave basis set
#*************************************
ecut 50
ecutsm 0.5
dilatmx 1.2
#Definition of the k-point grid
#******************************
kptopt 1
nshiftk 1
shiftk 0.5 0.5 0.5
#Definition of the SCF procedure
#*******************************
nstep 100
iscf1 7
npulayit 16
nnsclo 12
nline 14
#XC info & occupance options
#***************************
ixc 11
nband 20
occopt 4
tsmear 0.04
#Time option
#***********
timopt 2