[Pw_forum] symmetry and character table for C2/C

[sathya subramanyan]

Dear All,
          I am doing the optimization of a C2/c structure but I'm not  getting correct the symmetry operations or the character table.I'm using espresso-4.0.2.There was a similar question in the forum about  a R3c group and I even tried the suggestion given on Tue Sep 9 17:32:48 CEST 2008 by Andrea .On Tue Sep 9 17:32:48 CEST 2008 Andrea wrote....

Thank you for reporting this. Actually there was a bug with the improper
rotations. I have commited the fix on the cvs version.
To correct the bug you can substitute the two files PW/divide_class.f90
PW/divide_class_so.f90 with those of the cvs version.

I have attached the input for reference
This is the Output Im getting.Please do help .Thank you in advance


     LDA+U calculation, Hubbard_lmax = 2
     atomic species  L   Hubbard U  Hubbard alpha
        Mn           2    0.166842    0.064679

     No symmetry!
                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000 -0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


     point group C_1 (1)    
     there are  1 classes
     the character table:

       E    
A      1.00

     the symmetry operations in each class:
     E        1


Regards
         

SATHYA SHEELA.S
Grad. Student
Department of Physics 
National Institute of Technology
Tiruchirapalli - 620015 
India
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