<P>
<BR>
Dear All,<BR>
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....<BR>
<BR>
Thank you for reporting this. Actually there was a bug with the improper<BR>
rotations. I have commited the fix on the cvs version.<BR>
To correct the bug you can substitute the two files PW/divide_class.f90<BR>
PW/divide_class_so.f90 with those of the cvs version.<BR>
<BR>
I have attached the input for reference<BR>
This is the Output Im getting.Please do help .Thank you in advance<BR>
<BR>
<BR>
LDA+U calculation, Hubbard_lmax = 2<BR>
atomic species L Hubbard U Hubbard alpha<BR>
Mn 2 0.166842 0.064679<BR>
<BR>
No symmetry!<BR>
s frac. trans.<BR>
<BR>
isym = 1 identity <BR>
<BR>
cryst. s( 1) = ( 1 0 0 )<BR>
( 0 1 0 )<BR>
( 0 0 1 )<BR>
<BR>
cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 )<BR>
( 0.0000000 1.0000000 0.0000000 )<BR>
( 0.0000000 0.0000000 1.0000000 )<BR>
<BR>
<BR>
point group C_1 (1) <BR>
there are 1 classes<BR>
the character table:<BR>
<BR>
E <BR>
A 1.00<BR>
<BR>
the symmetry operations in each class:<BR>
E 1<BR>
<BR>
<BR>
Regards<BR>
</P>
SATHYA SHEELA.S
<br>
Grad. Student
<br>
Department of Physics
<br>
National Institute of Technology
<br>
Tiruchirapalli - 620015
<br>
India<br><br>
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