[Wien] Diamond lattice

[Gilles Hug]

On Fri, 2 Jan 2004, Michael Frotscher wrote:

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> Hello, WIEN-ML
>
> I'm currently trying to calculate substances that crystallize in the diamond
> lattice, but am having trouble with the structure. Entering that into WIEN
> should be fairly easy: give spacegroup 227, enter the lattice parameters and
> one atom at (0,0,0) and that should be it.
In the case of Diamond you need t put the atom at 1/4 1/4 1/4. Only one
atom.
Below is a struct file which works.
Bonne Annee,
Gilles

diamond
F   LATTICE,NONEQUIV. ATOMS  1227_Fd-3m
MODE OF CALC=RELA unit=bohr
  6.740660  6.740660  6.740660 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
C C1       NPT=  781  R0=0.00010000 RMT=    1.4500   Z:  6.0
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


>
> However, StructGen generates four positions for that atom (which is on a
> 8a-Wyckoff position actually) with coordinates such as (0.25,0.25,0) for
> example, a position that is not occupied in the diamond lattice.
>
> When displaying the structure with XCrysden, one can easily see that it is
> definitively not the diamond lattice. Even using the very unusual "cell
> choice 2" according to the intl. tables of crystallography did not change
> anything.
>
> I have attached the .struct-file for your convenience.
>
> Is it a bug or is it me that's missing something?
>
> Sincerely,
> - --
> Michael Frotscher
> Institute of Inorganic and Applied Chemistry
> University of Hamburg, Germany
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