[Wien] Questions about anatase TiO2
Jorissen Kevin
Kevin.Jorissen at ua.ac.be
Wed Feb 16 13:39:43 CET 2005
I use a different struct file for anatase TiO2 :
jaws> more anatase.struct
anatase
B 2 141 I41/amd
RELA
7.135609 7.135609 17.925949 90.000000 90.000000 90.000000
ATOM -1: X= 0.0000000 Y= 0.2500000 Z= 0.8750000
MULT= 2 ISPLIT=-2
-1: X= 0.0000000 Y= 0.7500000 Z= 0.1250000
Ti1 NPT= 781 R0=.000050000 RMT= 1.30000 Z: 22.00000
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X= 0.0000000 Y= 0.2500000 Z= 0.6654183
MULT= 4 ISPLIT= 8
-2: X= 0.0000000 Y= 0.7500000 Z= 0.9154183
-2: X= 0.5000000 Y= 0.2500000 Z= 0.8345817
-2: X= 0.5000000 Y= 0.7500000 Z= 0.5845817
O 1 NPT= 781 R0=.000100000 RMT= 1.20000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
16 NUMBER OF SYMMETRY OPERATIONS
1 0 00.00000000
0 1 00.00000000
0 0 10.00000000
1
-1 0 00.50000000
0-1 00.00000000
0 0 10.50000000
2
0-1 00.25000000
1 0 00.75000000
0 0 10.25000000
3
0 1 00.25000000
-1 0 00.25000000
0 0 10.75000000
4
-1 0 00.50000000
0 1 00.00000000
0 0-10.50000000
5
1 0 00.00000000
0-1 00.00000000
0 0-10.00000000
6
0 1 00.25000000
1 0 00.75000000
0 0-10.25000000
7
0-1 00.25000000
-1 0 00.25000000
0 0-10.75000000
8
-1 0 00.00000000
0-1 00.00000000
0 0-10.00000000
9
1 0 00.50000000
0 1 00.00000000
0 0-10.50000000
10
0 1 00.75000000
-1 0 00.25000000
0 0-10.75000000
11
0-1 00.75000000
1 0 00.75000000
0 0-10.25000000
12
1 0 00.50000000
0-1 00.00000000
0 0 10.50000000
13
-1 0 00.00000000
0 1 00.00000000
0 0 10.00000000
14
0-1 00.75000000
-1 0 00.25000000
0 0 10.75000000
15
0 1 00.75000000
1 0 00.75000000
0 0 10.25000000
16
Does this solve your problems?
The input of structure for anatase has been discussed twice before on the ML, I believe, but it's probably not easy to dig up :-).
Kevin Jorissen
EMAT - Electron Microscopy for Materials Science (http://webhost.ua.ac.be/emat/)
Dept. of Physics
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
tel +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
________________________________
Van: wien-admin at zeus.theochem.tuwien.ac.at namens phedra phedra
Verzonden: wo 16-2-2005 8:29
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] Questions about anatase TiO2
Dear Wien users and developers,
I am calculating DOS and bandstructure of anatase TiO2 using Wien2004 with
the REDHAT LINUX 9.0 and PGI5.0 compiler. According to the literatures, the
parameters are as the follow: space group 141/amd, a=b=3.784 c=9.515
(angstrom), u=0.208. So I give the following position for Ti and O
respectively.
Ti (0,0,0) (0.5,0.5,0.5) (0.5,0,0.75) (0.5,0,0.75) (0,0.5,0.75)
O (0, 0, 0.208) (0, 0,0.792) (0.5,0.5,0.708) (0.5,0.5,0.292)
(0,0.5,0.042) (0,0.5,0.458) (0.5,0,0.458) (0.5,0,0.958)
Before the initialization of calculation, I chose the Lattice type as P.
After I clicked "x sgroup" and "view outputsgroup" from w2web, there
also occured "Warning!!! Bravais Lattice has changed. Sgroup found:
141(141/a m d)[origin choice 2]. " I started a new session, chose the
lattice type as 141/amd and input the above atom positions. But after I
saved the structure, the position automatically changed as the follow:
Ti (0,0,0) (0.5, 0.5, 0.5) (0.5, 0, 0.75) (0, 0.5, 0.25)
O (0, 0, 0.208) (0, 0, 0.792) (0.5, 0.5, 0.708) (0.5, 0.5, 0.292)
(0, 0.5, 0.042) (0, 0.5, 0.458) (0.5, 0, 0.542) (0.5, 0, 0.958)
So I had to calculated the scf cycles using the changed position. The
bandgap for anatase TiO2 is about 3.2eV(experimental) and 2.0eV(calculated
by other author using LAPW method). But I can not find the appreciable gap
in the plots for DOS and bandstructure. Furthermore I can't obtain the DOS
with energy high than 0eV even if I increased Emax to 2.5 in case.in1.
I have 3 questions:
1. I think the calculated result is not correct since no gap can be found.
But i do not know where the problem is. Does it come from atom position or
other aspects?
2. The calculated Fermi energy is about 1.4eV, which seems to be higher
than that of other compounds. Is the DOS with low energy related with the
higher Fermi level?
3. The last iteration of case.scf is as the follow:
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ti
OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= 0.3000
LAPW
E( 0)= -4.3500
LOCAL ORBITAL
E( 1)= -2.5800
LAPW
E( 1)= 0.3000
LOCAL ORBITAL
E( 2)= 0.3000 E(BOTTOM)= 0.100 E(TOP)= -200.000
LAPW
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O
OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= -1.5500 E(BOTTOM)= -2.700 E(TOP)= -200.000
LAPW
E( 0)= 0.3000
LOCAL ORBITAL
E( 1)= 0.3000
LAPW
K= 0.25000 0.25000 0.25000 1
:RKM : MATRIX SIZE 990LOs: 24 RKM= 6.00 WEIGHT= 8.00
I know the correct relation should be E(bottom)<E(l)<E(top).But the
obtained E(l) is not located between E(bottom) and E(top). It seems that
E(top) are not found since -200 is the default value. Where is problem and
how can I solve it?
The case.struct, case.in1, case.in2 and case.scf files are attached.
Any comments will be greatly appreciated.
Best regards
Phedra
File TiO2.struct
TiO2
B LATTICE,NONEQUIV.ATOMS: 2141_I41/amd
MODE OF CALC=RELA unit=ang
7.150727 7.150727 17.980751 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 4 ISPLIT= 8
-1: X=0.25000000 Y=0.75000000 Z=0.25000000
-1: X=0.00000000 Y=0.50000000 Z=0.00000000
-1: X=0.25000000 Y=0.25000000 Z=0.75000000
Ti NPT= 751 R0=0.00005000 RMT= 1.4000 Z: 22.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.20800000
MULT= 8 ISPLIT= 8
-2: X=0.00000000 Y=0.00000000 Z=0.79200000
-2: X=0.25000000 Y=0.75000000 Z=0.45800000
-2: X=0.25000000 Y=0.75000000 Z=0.04200000
-2: X=0.00000000 Y=0.50000000 Z=0.20800000
-2: X=0.00000000 Y=0.50000000 Z=0.79200000
-2: X=0.25000000 Y=0.25000000 Z=0.95800000
-2: X=0.25000000 Y=0.25000000 Z=0.54200000
O NPT= 621 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
16 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
1
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
2
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
3
-1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
4
0 1 0 0.7500000
1 0 0 0.2500000
0 0-1 0.7500000
5
0-1 0 0.2500000
-1 0 0 0.2500000
0 0-1 0.7500000
6
1 0 0 0.5000000
0 1 0 0.0000000
0 0-1 0.5000000
7
1 0 0 0.5000000
0-1 0 0.0000000
0 0 1 0.5000000
8
0-1 0 0.7500000
1 0 0 0.2500000
0 0 1 0.7500000
9
0 1 0 0.7500000
-1 0 0 0.2500000
0 0-1 0.7500000
10
-1 0 0 0.5000000
0 1 0 0.0000000
0 0-1 0.5000000
11
-1 0 0 0.5000000
0-1 0 0.0000000
0 0 1 0.5000000
12
0 1 0 0.2500000
1 0 0 0.2500000
0 0 1 0.7500000
13
0-1 0 0.7500000
-1 0 0 0.2500000
0 0 1 0.7500000
14
0-1 0 0.2500000
1 0 0 0.2500000
0 0-1 0.7500000
15
0 1 0 0.2500000
-1 0 0 0.2500000
0 0 1 0.7500000
16
File TiO2.in1
WFFIL (WFPRI, SUPWF)
6.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 0
0 -4.35 0.000 STOP 0
1 -2.58 0.000 CONT 0
1 0.30 0.000 CONT 0
2 0.30 0.010 CONT 0
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.55 0.010 CONT 0
0 0.30 0.000 CONT 0
1 0.30 0.000 CONT 0
K-VECTORS FROM UNIT:4 -9.0 2.5 emin/emax window
File TiO2.in2
TOT (TOT,FOR,QTL,EFG,FERMI)
-9.0 96.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6
-6 6
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4
5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
14. GMAX
FILE FILE/NOFILE write recprlist
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