[Wien] Heusler Alloys
Gerhard Fecher
fecher at uni-mainz.de
Thu Jul 27 19:30:20 CEST 2006
Just the wrong positions
Co on 1/4 1/4 1/4 (second position will be generated automatically)
Ti on 0 0 0
Al on 1/2 1/2 1/2
Do not forget to read my papers !
Ciao
Gerhard
-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Sherif Yehia
Gesendet: Do 27.07.2006 19:13
An: A Mailing list for WIEN2k users
Betreff: [Wien] Heusler Alloys
Dear Wien users
I am working on Co2TiAl Heusler alloys L21
strucutre Lattice constants 11.018 a.u. space group
225Fm-3m
with the (0,0,0) &(1/2,1/2/1/2) for Co
(1/4,1/4/1/4) for Ti
(3/4,3/4/3/4) for Al
my question is using structGen (Please see below my
struct file) I get different position (why)
(please correct me if my stucct file is wrong)
Thank you for your advice
CoTiAl
F LATTICE,NONEQUIV.ATOMS: 3225_Fm-3m
MODE OF CALC=RELA unit=bohr
11.018000 11.018000 11.018000 90.000000 90.000000
90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Al1 NPT= 781 R0=0.00010000 RMT= 2.3000
Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Ti1 NPT= 781 R0=0.00005000 RMT= 2.3000
Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 2 ISPLIT= 2
3: X=0.75000000 Y=0.75000000 Z=0.75000000
Co1 NPT= 781 R0=0.00005000 RMT= 2.3000
Z: 27.0
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 0.0000000
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 0 1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
5
0 0 1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
6
0 0-1 0.0000000
-1 0 0 0.0000000
0 1 0 0.0000000
7
0 0-1 0.0000000
1 0 0 0.0000000
0-1 0 0.0000000
8
0 1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
9
0-1 0 0.0000000
0 0 1 0.0000000
-1 0 0 0.0000000
10
0 1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
11
0-1 0 0.0000000
0 0-1 0.0000000
1 0 0 0.0000000
12
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
13
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
14
0 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
15
0-1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
16
1 0 0 0.0000000
0 0 1 0.0000000
0-1 0 0.0000000
17
-1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
18
-1 0 0 0.0000000
0 0-1 0.0000000
0-1 0 0.0000000
19
1 0 0 0.0000000
0 0-1 0.0000000
0 1 0 0.0000000
20
0 0 1 0.0000000
0 1 0 0.0000000
-1 0 0 0.0000000
21
0 0 1 0.0000000
0-1 0 0.0000000
1 0 0 0.0000000
22
0 0-1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
23
0 0-1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
24
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
25
1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
26
1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
27
-1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
28
0 0-1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
29
0 0-1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
30
0 0 1 0.0000000
1 0 0 0.0000000
0-1 0 0.0000000
31
0 0 1 0.0000000
-1 0 0 0.0000000
0 1 0 0.0000000
32
0-1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
33
0 1 0 0.0000000
0 0-1 0.0000000
1 0 0 0.0000000
34
0-1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
35
0 1 0 0.0000000
0 0 1 0.0000000
-1 0 0 0.0000000
36
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
37
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
38
0-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
39
0 1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
40
-1 0 0 0.0000000
0 0-1 0.0000000
0 1 0 0.0000000
41
1 0 0 0.0000000
0 0-1 0.0000000
0-1 0 0.0000000
42
1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
43
-1 0 0 0.0000000
0 0 1 0.0000000
0-1 0 0.0000000
44
0 0-1 0.0000000
0-1 0 0.0000000
1 0 0 0.0000000
45
0 0-1 0.0000000
0 1 0 0.0000000
-1 0 0 0.0000000
46
0 0 1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
47
0 0 1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
48
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