[Wien] problem with supercell

[Yaron and Angelica]

Hello Stefaan,

Friday, July 18, 2003, 10:25:15 AM, you wrote:

SC> From what I see above, you have even in the cell without vacancy 16
SC> inequivalent atoms and only 1 symmetry operation ???  For a supercell this cannot be.
    Could you refer me to a way of correcting this problem?


SC> Can you construct a unit cell for the small, regular cell?
    Yes, I constructed a unit cell - 2 inequivalent atoms, space group
    Pm-3m and there was 48 symmetry operations.
    After that in a new session I took 16 atoms Fe1,...Fe8, Al1,...Al8;
    And the same space group P m-3m.
    

SC> Did you run sgroup on the large cell?
    Yes
SC> Didn't sgroup propose to make some atoms equivalent?

 No, sgroup didn't propose.

 Commandline: x nn -up -c
Program input is: "2 " 

 please specify nn-bondlength factor: (usually=2)
 NAMED ATOM: Fe1       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Fe2       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Fe3       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Fe4       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Fe5       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Fe6       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Fe7       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Fe8       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Al1       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Al2       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Al3       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Al4       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Al5       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Al6       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Al7       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Al8       Z changed to IATNR+200 to determine equivalency

    ATOM 1  Fe1        ATOM14  Al6       
 RMT( 1)=2.00000 AND RMT(14)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM 2  Fe2        ATOM11  Al3       
 RMT( 2)=2.00000 AND RMT(11)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM 3  Fe3        ATOM14  Al6       
 RMT( 3)=2.00000 AND RMT(14)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM 4  Fe4        ATOM15  Al7       
 RMT( 4)=2.00000 AND RMT(15)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM 5  Fe5        ATOM10  Al2       
 RMT( 5)=2.00000 AND RMT(10)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM 6  Fe6        ATOM10  Al2       
 RMT( 6)=2.00000 AND RMT(10)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM 7  Fe7        ATOM10  Al2       
 RMT( 7)=2.00000 AND RMT(10)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM 8  Fe8        ATOM 9  Al1       
 RMT( 8)=2.00000 AND RMT( 9)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM 9  Al1        ATOM 1  Fe1       
 RMT( 9)=2.00000 AND RMT( 1)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM10  Al2        ATOM 6  Fe6       
 RMT(10)=2.00000 AND RMT( 6)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM11  Al3        ATOM 1  Fe1       
 RMT(11)=2.00000 AND RMT( 1)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM12  Al4        ATOM 4  Fe4       
 RMT(12)=2.00000 AND RMT( 4)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM13  Al5        ATOM 1  Fe1       
 RMT(13)=2.00000 AND RMT( 1)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM14  Al6        ATOM 3  Fe3       
 RMT(14)=2.00000 AND RMT( 3)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM15  Al7        ATOM 4  Fe4       
 RMT(15)=2.00000 AND RMT( 4)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623

    ATOM16  Al8        ATOM 4  Fe4       
 RMT(16)=2.00000 AND RMT( 4)=2.00000
 SUMS TO 4.00000  LT.  NN-DIST= 6.72623
STOP: NN ENDS
0.0u 0.0s 0:00 0% 0+0k 0+0io 0pf+0w


Im sorry to bother you with my lack of knowladge on this subject as i
am still new to WIEN2k, and i thank you for the help.


-- 
Best regards,
 Angelica                           mailto:strutza at bgumail.bgu.ac.il