Bug in TSPACE samples for XtalEdit. ---How to see Wykoff positions in fcc?

Posted on : June 24, 2003 (Tue) 14:17:13

by T.Kotani

I found bug for TSPACE samples.
Replace Samples/TSPACE/*.csy with *.csy of TSpg.lzh.

I was wrong to use PV instead of CV in the expressions of wykoff positions.
Now I use CV so it get corrected.

(In your previous calculations,
it could be problem if you use crystals where CV and PV are not the same.
But not a matter, for materials with CV = PV)


For expamle, SpaceGroupNo= 225 (fcc) is now get OK.
Try to view Wykoff positions in Rasmol.
( The current version require definition of CLASS to invoke RASMOL.
So please push ChkClass---it assist to set CLASS definition).

====================================================================================
How to view Wykoff-poositions in fcc.

(1) Readin TSpg225Ch1.csy to EditWindow
(Use sample button---Select "TSPACE" and push "Sample" to move to TSPACE directory at first).

(2) Set a=10.0 (atom-radius plotted in Rasmol is now fixed to be 1.0).

(3) For example, leave just blocks
=========================================
SITE CLASS= 4a, POS=0. # 4a

SITE CLASS= 4b, POS= 1/2. *CV1 +1/2. *CV2 +1/2. *CV3 # 4b

SITE CLASS= 8c, POS= 1/4. *CV1 +1/4. *CV2 +1/4. *CV3 # 8c
SITE CLASS= 8c, POS= 1/4. *CV1 +1/4. *CV2 +3/4. *CV3 # 8c
=========================================
and delete other blocks. (If you want to see 24e, set x=? and leave the block).

(4) Push ChkClass. It will supply
CLASS 4a ATOM = (???:1.0)
CLASS 4b ATOM = (???:1.0)
CLASS 8c ATOM = (???:1.0)

(5) Push Rasmol.

(6) Push GEN0 to check the symmetry operation.

takao