[Wien] How to Write the struct file??

liuzw03 at st.lzu.edu.cn liuzw03 at st.lzu.edu.cn
Thu Aug 12 04:29:55 CEST 2004 

Thank you for your help.
Pardon me for another question that what's the meaning of the origin of the unit
cell at the inversion point?Where I could find it for a general explanation?Is
predominating the Wyckoff coordinate very important for using the program
properly??
Thank you.


ÔÚÄúµÄÀ´ÐÅÖÐÔø¾­Ìáµ½:
>From: Fred Nastos <nastos at physics.utoronto.ca>
>Reply-To: wien at zeus.theochem.tuwien.ac.at
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: Re: [Wien] How to Write the struct file??
>
>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 stru> files.I
wrote the diamond structure files of Silicon before.I used w2web t> 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 struc> file
were changed into (0.875,0.375,0.375) and (0.125,0.125,0.125), th> lattice was
changed to 227(origin choice 2
> You mean (0.875, 0.875, 0.875), right?  Your original struct filhad (0,0,0) and
(1/4, 1/4, 1/4), but WIEN wants the origin of thunit cell at the inversion point,
so it displaces all the coodinatesby (-1/8,-1/8,-1/8).
> > I used Xcrysden to draw the picture, I could not find it's> diamond
structure.
> You were probabaly looking only at the primitive cel
> > So I'm puzzled how> should I input the lattice(spacegroup) and atom
inequivalent positions whe> 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 90.000000ATOM   1:
X=0.12500000 Y=0.12500000 Z=0.12500000          MULT= 2          ISPLIT= 2      
1: X=0.87500000 Y=0.87500000 Z=0.87500000Si1        NPT=  781  R0=0.00010000 RMT= 
  2.2000   Z: 14.0LOCAL ROT MATRIX:    1.0000000 0.0000000 0.00000                
    0.0000000 1.0000000 0.00000                     0.0000000 0.0000000 1.00000 
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
############
>
> _______________________________________________
>Wien mailing lisWien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

More information about the Wien mailing list