[Wien] How to Write the struct file??
Fred Nastos
nastos at physics.utoronto.ca
Wed Aug 11 17:28:50 CEST 2004
On August 11, 2004 09:27 am, liuzw03 at st.lzu.edu.cn wrote:
> Dear Mr. Andersen,
> I have read the UG, but I can't find some words about writing the struct
> files.I wrote the diamond structure files of Silicon before.I used w2web to
> give the lattice F, and input the atom inequivalent positions (0,0,0) and
> (1/4,1/4,1/4). But after I excute sgroup, the 2 positions in the struct
> file were changed into (0.875,0.375,0.375) and (0.125,0.125,0.125), the
> lattice was changed to 227(origin choice 2).
You mean (0.875, 0.875, 0.875), right? Your original struct file
had (0,0,0) and (1/4, 1/4, 1/4), but WIEN wants the origin of the
unit cell at the inversion point, so it displaces all the coodinates
by (-1/8,-1/8,-1/8).
> I used Xcrysden to draw the picture, I could not find it's a
> diamond structure.
You were probabaly looking only at the primitive cell.
> So I'm puzzled how
> should I input the lattice(spacegroup) and atom inequivalent positions when
> I want to get a diamond structure silicon. Could you help me?
Below is a struct file for bulk Silicon:
############ BEGIN PASTE ############
Si
F LATTICE,NONEQUIV.ATOMS: 1227_Fd-3m
MODE OF CALC=RELA unit=bohr
10.263000 10.263000 10.263000 90.000000 90.000000 90.000000
ATOM 1: X=0.12500000 Y=0.12500000 Z=0.12500000
MULT= 2 ISPLIT= 2
1: X=0.87500000 Y=0.87500000 Z=0.87500000
Si1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 14.0
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 0-1 0.0000000
0-1 0 0.0000000
2
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
3
0 0-1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
4
0-1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
5
0 0-1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
6
0 0 1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
7
0 1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
8
0 0 1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
9
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
10
1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
11
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
12
-1 0 0 0.0000000
0 1 0 0.7500000
0 0 1 0.7500000
13
1 0 0 0.0000000
0-1 0 0.7500000
0 0-1 0.7500000
14
0-1 0 0.7500000
1 0 0 0.0000000
0 0-1 0.7500000
15
1 0 0 0.0000000
0 0-1 0.7500000
0-1 0 0.7500000
16
0 0-1 0.7500000
1 0 0 0.0000000
0-1 0 0.7500000
17
1 0 0 0.7500000
0 1 0 0.7500000
0 0-1 0.0000000
18
-1 0 0 0.7500000
0 1 0 0.0000000
0 0-1 0.7500000
19
1 0 0 0.7500000
0 0 1 0.7500000
0-1 0 0.0000000
20
-1 0 0 0.7500000
0 0 1 0.0000000
0-1 0 0.7500000
21
0 1 0 0.0000000
-1 0 0 0.7500000
0 0-1 0.7500000
22
0 0 1 0.0000000
-1 0 0 0.7500000
0-1 0 0.7500000
23
0-1 0 0.7500000
0 0-1 0.7500000
1 0 0 0.0000000
24
0 0-1 0.7500000
0-1 0 0.7500000
1 0 0 0.0000000
25
0 0 1 0.7500000
0 1 0 0.7500000
-1 0 0 0.0000000
26
0 1 0 0.7500000
0 0 1 0.7500000
-1 0 0 0.0000000
27
0 1 0 0.7500000
1 0 0 0.7500000
0 0-1 0.0000000
28
0 0 1 0.7500000
1 0 0 0.7500000
0-1 0 0.0000000
29
1 0 0 0.7500000
0 0-1 0.0000000
0 1 0 0.7500000
30
-1 0 0 0.7500000
0 0-1 0.7500000
0 1 0 0.0000000
31
1 0 0 0.7500000
0-1 0 0.0000000
0 0 1 0.7500000
32
-1 0 0 0.7500000
0-1 0 0.7500000
0 0 1 0.0000000
33
0 0 1 0.7500000
-1 0 0 0.0000000
0 1 0 0.7500000
34
0 1 0 0.0000000
0 0-1 0.7500000
-1 0 0 0.7500000
35
0 1 0 0.7500000
-1 0 0 0.0000000
0 0 1 0.7500000
36
0 0 1 0.0000000
0-1 0 0.7500000
-1 0 0 0.7500000
37
0 0-1 0.7500000
0 1 0 0.0000000
-1 0 0 0.7500000
38
0-1 0 0.7500000
0 0 1 0.0000000
-1 0 0 0.7500000
39
0 0-1 0.0000000
0 1 0 0.7500000
1 0 0 0.7500000
40
0-1 0 0.0000000
0 0 1 0.7500000
1 0 0 0.7500000
41
0 0-1 0.7500000
-1 0 0 0.7500000
0 1 0 0.0000000
42
0-1 0 0.7500000
-1 0 0 0.7500000
0 0 1 0.0000000
43
0 0-1 0.0000000
1 0 0 0.7500000
0 1 0 0.7500000
44
0-1 0 0.0000000
1 0 0 0.7500000
0 0 1 0.7500000
45
0 1 0 0.7500000
0 0-1 0.0000000
1 0 0 0.7500000
46
0 0 1 0.7500000
0-1 0 0.0000000
1 0 0 0.7500000
47
-1 0 0 0.0000000
0 0 1 0.7500000
0 1 0 0.7500000
48
############ END PASTE ############
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