[Wien] About eg and t2g PDOS in Tl2Mn2O7
Hongjun Xiang
xhongjun at mail.ustc.edu.cn
Tue Oct 17 16:54:59 CEST 2006
Dear all,
In Tl2Mn2O7, Mn atoms lie in the distorted octahedron position, so
wien2k can not give the Mn eg and t2g PDOS automatically. After scf, I
tried to using qtl program to get PDOS for Mn.
First I changed the local rotation matrix of Mn so that the z axis point
to one of the O atoms.
Then I copy the .cf file:
$ cat Tl2Mn2O7.cf1
0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0.
*0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. Eg
-0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0.
0. 0. 0.70710678 0. 0. 0. -.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0.
*0. 0. 0.70710678 0. 0. 0. .70710678 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. T2g
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0.
*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0.
0.70710678 0. Eg
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0.70710678 0. 0. 0. 0. 0. 0. 0.
0.70710678 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0.
-.70710678 0. 0. 0.
*0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0.
.70710678 0. 0. 0. T2g
And my .inq file looks like:
$ cat Tl2Mn2O7.inq
SUMA /FULL ( j=1/2 or 1/2,-1/2 and 1/2,1/2 extra)
DOSYM /NOSYM ( symmetrization is/is not performed )
-0.5 1.5 ( energy window)
0.5041984107563419 ( fermi energy)
1 ( number of atoms for which the DOS are calculated)
1 2 ( jatom latom (index of ineq. atom, orbital
quantum number - only one per atom)
My .int file:
$ cat Tl2Mn2O7.int
Title
-0.50 0.002 1.500 0.003 EMIN, DE, EMAX, Gauss-broadening(>de)
2 NUMBER OF DOS-CASES specified below
1 2 t2g
1 3 eg
My .struct file after changing the LOCAL ROT MATRIX and ISPLIT for Mn:
(The old ISPLIT is 4 and the old LOCAL ROT MATRIX is:
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503)
#--------------------------------------------------------------
Title
F LATTICE,NONEQUIV.ATOMS: 4227_Fd-3m
MODE OF CALC=RELA unit=ang
18.674092 18.674092 18.674092 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 4 ISPLIT= 2
-1: X=0.00000000 Y=0.25000000 Z=0.25000000
-1: X=0.25000000 Y=0.25000000 Z=0.00000000
-1: X=0.25000000 Y=0.00000000 Z=0.25000000
Mn NPT= 781 R0=0.00010000 RMT= 1.89 Z: 25.0
LOCAL ROT MATRIX: -0.6303421 0.3201017-0.7072499
0.6644870 0.6935286-0.2783379
0.4014021-0.6454068-0.6498641
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 4 ISPLIT= 4
-2: X=0.50000000 Y=0.75000000 Z=0.75000000
-2: X=0.75000000 Y=0.75000000 Z=0.50000000
-2: X=0.75000000 Y=0.50000000 Z=0.75000000
Tl NPT= 781 R0=0.00010000 RMT= 2.01 Z: 81.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM -3: X=0.32540000 Y=0.12500000 Z=0.12500000
MULT=12 ISPLIT= 8
-3: X=0.67460000 Y=0.87500000 Z=0.87500000
-3: X=0.87500000 Y=0.57540000 Z=0.37500000
-3: X=0.12500000 Y=0.92460000 Z=0.12500000
-3: X=0.12500000 Y=0.32540000 Z=0.12500000
-3: X=0.87500000 Y=0.67460000 Z=0.87500000
-3: X=0.92460000 Y=0.12500000 Z=0.12500000
-3: X=0.57540000 Y=0.37500000 Z=0.87500000
-3: X=0.37500000 Y=0.87500000 Z=0.57540000
-3: X=0.12500000 Y=0.12500000 Z=0.92460000
-3: X=0.12500000 Y=0.12500000 Z=0.32540000
-3: X=0.87500000 Y=0.87500000 Z=0.67460000
O NPT= 781 R0=0.00010000 RMT= 1.68 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
ATOM 4: X=0.37500000 Y=0.37500000 Z=0.37500000
MULT= 2 ISPLIT= 2
4: X=0.62500000 Y=0.62500000 Z=0.62500000
O NPT= 781 R0=0.00010000 RMT= 1.68 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
2
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
3
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
4
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
5
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
6
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
7
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
8
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
9
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
10
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
11
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
12
-1 0 0 0.00000000
0 1 0 0.75000000
0 0 1 0.75000000
13
1 0 0 0.00000000
0-1 0 0.75000000
0 0-1 0.75000000
14
0-1 0 0.75000000
1 0 0 0.00000000
0 0-1 0.75000000
15
1 0 0 0.00000000
0 0-1 0.75000000
0-1 0 0.75000000
16
0 0-1 0.75000000
1 0 0 0.00000000
0-1 0 0.75000000
17
1 0 0 0.75000000
0 1 0 0.75000000
0 0-1 0.00000000
18
-1 0 0 0.75000000
0 1 0 0.00000000
0 0-1 0.75000000
19
1 0 0 0.75000000
0 0 1 0.75000000
0-1 0 0.00000000
20
-1 0 0 0.75000000
0 0 1 0.00000000
0-1 0 0.75000000
21
0 1 0 0.00000000
-1 0 0 0.75000000
0 0-1 0.75000000
22
0 0 1 0.00000000
-1 0 0 0.75000000
0-1 0 0.75000000
23
0-1 0 0.75000000
0 0-1 0.75000000
1 0 0 0.00000000
24
0 0-1 0.75000000
0-1 0 0.75000000
1 0 0 0.00000000
25
0 0 1 0.75000000
0 1 0 0.75000000
-1 0 0 0.00000000
26
0 1 0 0.75000000
0 0 1 0.75000000
-1 0 0 0.00000000
27
0 1 0 0.75000000
1 0 0 0.75000000
0 0-1 0.00000000
28
0 0 1 0.75000000
1 0 0 0.75000000
0-1 0 0.00000000
29
1 0 0 0.75000000
0 0-1 0.00000000
0 1 0 0.75000000
30
-1 0 0 0.75000000
0 0-1 0.75000000
0 1 0 0.00000000
31
1 0 0 0.75000000
0-1 0 0.00000000
0 0 1 0.75000000
32
-1 0 0 0.75000000
0-1 0 0.75000000
0 0 1 0.00000000
33
0 0 1 0.75000000
-1 0 0 0.00000000
0 1 0 0.75000000
34
0 1 0 0.00000000
0 0-1 0.75000000
-1 0 0 0.75000000
35
0 1 0 0.75000000
-1 0 0 0.00000000
0 0 1 0.75000000
36
0 0 1 0.00000000
0-1 0 0.75000000
-1 0 0 0.75000000
37
0 0-1 0.75000000
0 1 0 0.00000000
-1 0 0 0.75000000
38
0-1 0 0.75000000
0 0 1 0.00000000
-1 0 0 0.75000000
39
0 0-1 0.00000000
0 1 0 0.75000000
1 0 0 0.75000000
40
0-1 0 0.00000000
0 0 1 0.75000000
1 0 0 0.75000000
41
0 0-1 0.75000000
-1 0 0 0.75000000
0 1 0 0.00000000
42
0-1 0 0.75000000
-1 0 0 0.75000000
0 0 1 0.00000000
43
0 0-1 0.00000000
1 0 0 0.75000000
0 1 0 0.75000000
44
0-1 0 0.00000000
1 0 0 0.75000000
0 0 1 0.75000000
45
0 1 0 0.75000000
0 0-1 0.00000000
1 0 0 0.75000000
46
0 0 1 0.75000000
0-1 0 0.00000000
1 0 0 0.75000000
47
-1 0 0 0.00000000
0 0 1 0.75000000
0 1 0 0.75000000
48
#-----------------------------------------------------------------
The commands I used are:
x qtl -up -p
x qtl -dn -p
After that I copy Tl2Mn2O7.qtldn1 (Tl2Mn2O7.qtlup1) to Tl2Mn2O7.qtldn
(Tl2Mn2O7.qtlup), then I run
x tetra -up
x tetra -dn
However, after plotting, I don't see eg-t2g splitting, they are mixed.
So something must be wrong.
So would you please tell me what is the problem?
Is my local rotation matrix wrong or something else?
Any suggestion is welcome.
Thank you.
P.S, It seems that my gmail failed to write to this mail list.
Best regards,
Hongjun Xiang
=============================================================
H. J. Xiang
Postdoctoral Research Assistant
Department of Chemistry
North Carolina State University
Raleigh, NC 27695-8204
Tel: 001-919-515-8919
http://www4.ncsu.edu/~hxiang/
=============================================================
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