[Wien] JRJ Warning

[zargham bagheri]

Dear all wien users

I want to caculate 2 dimentional graphene electronic structure ,so I make a
supercell with C atoms.
I recieve a warning for JRJ like this message in Xnn:

WARNING: JRJ of atom           1  is even:           0       <------????
  CHANGE it to ODD number !!!!

and if I continue to running, lstart will be stop.

My problem at first is that can I change JRJ to ODD number and how?
 and second Is my structure correct or no?

I will be appreciate to any one how can help me .

Thank you

Z.Bagheri
-----------------------------------------------------
my struct file is:

C

P   LATTICE,NONEQUIV.ATOMS:  1


MODE OF CALC=RELA unit=ang

4.647806  4.647806 18.897269 90.000000 90.000000 60.000000


ATOM   1: X=0.33333333 Y=0.33333333 Z=0.50000000
          MULT= 2          ISPLIT= 0

ATOM   1:X= 0.66666667 Y=0.66666667 Z=0.50000000
C          NPT=    0  R0=0.00010000 RMT=    0.7000   Z:  6.0


LOCAL ROT MATRIX:
        0.0000000 0.0000000 0.0000000

        0.0000000 0.0000000 0.0000000

        0.0000000 0.0000000 0.0000000



  0      NUMBER OF SYMMETRY OPERATIONS

-------------------------------------------------------------------------------------------------

my output file that has warning is:

C

P                            1

                  RELA


        4.647806  4.647806 18.897269  90.000000 90.000000 60.000000


    1       0.33333333   0.33333333   0.50000000

             2

    1       0.66666667   0.66666667   0.50000000



C  NPT=    0  R0=0.00010000 RMT=    0.7000   Z:  6.0


  WARNING: JRJ of atom           1  is even:           0
       <------????
  CHANGE it to ODD number !!!!


                    0.0000000 0.0000000 0.0000000

                    0.0000000 0.0000000 0.0000000

                    0.0000000 0.0000000 0.0000000


Bravais Matrix:

          0.86603        0.00000        0.00000

          0.50000        1.00000        0.00000

          0.00000        0.00000        1.00000



ATOM:  1  EQUIV.  1  C          AT   0.33333   0.33333   0.50000

RMT(  1)=0.70000 AND RMT(  1)=0.70000

SUMS TO 1.40000  LT.  NN-DIST= 2.68341

ATOM:  1  C         AT  0.6667 -0.3333  0.5000 IS  2.68341 A.U.   1.42000ANG

ATOM:  1  C         AT -0.3333  0.6667  0.5000 IS  2.68341 A.U.   1.42000ANG

ATOM:  1  C         AT  0.6667  0.6667  0.5000 IS  2.68341 A.U.   1.42000ANG

ATOM:  1  C         AT -0.6667  1.3333  0.5000 IS  4.64781 A.U.   2.45951ANG

ATOM:  1  C         AT  1.3333 -0.6667  0.5000 IS  4.64781 A.U.   2.45951ANG

ATOM:  1  C         AT -0.6667  0.3333  0.5000 IS  4.64781 A.U.   2.45951ANG

ATOM:  1  C         AT  0.3333 -0.6667  0.5000 IS  4.64781 A.U.   2.45951ANG

ATOM:  1  C         AT  0.3333  1.3333  0.5000 IS  4.64781 A.U.   2.45951ANG

ATOM:  1  C         AT  1.3333  0.3333  0.5000 IS  4.64781 A.U.   2.45951ANG



ATOM:  1  EQUIV.  2  C          AT   0.66667   0.66667   0.50000

ATOM:  1  C         AT  0.3333  1.3333  0.5000 IS  2.68341 A.U.   1.42000ANG

ATOM:  1  C         AT  1.3333  0.3333  0.5000 IS  2.68341 A.U.   1.42000ANG

ATOM:  1  C         AT  0.3333  0.3333  0.5000 IS  2.68341 A.U.   1.42000ANG

ATOM:  1  C         AT -0.3333  1.6667  0.5000 IS  4.64781 A.U.   2.45951ANG

ATOM:  1  C         AT  1.6667 -0.3333  0.5000 IS  4.64781 A.U.   2.45951ANG

ATOM:  1  C         AT -0.3333  0.6667  0.5000 IS  4.64781 A.U.   2.45951ANG

ATOM:  1  C         AT  0.6667 -0.3333  0.5000 IS  4.64781 A.U.   2.45951ANG

ATOM:  1  C         AT  0.6667  1.6667  0.5000 IS  4.64781 A.U.   2.45951ANG

ATOM:  1  C         AT  1.6667  0.6667  0.5000 IS  4.64781 A.U.   2.45951ANG





SHELL STRUCTURE for all ATOMS:

ATOM  | DISTANCE   #of NEIGHBORS   Z |


         1 | 2.683  3   6.0| 4.648  6   6.0| 5.367  3   6.0| 7.100  6   6.0|

         2 | 2.683  3   6.0| 4.648  6   6.0| 5.367  3   6.0| 7.100  6   6.0|




LISTING of INDEX of all EQUIVALENT ATOMS:


 ATOM:   1 and ATOM:   1 are equivalent

 ATOM:   1 and ATOM:   2 are equivalent



 ATOM KIND:   1  OLD and NEW MULTIPLICITY:     2   2
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20061002/4ed8e3bb/attachment.html