[Wien] symmetry and *in2

[Jack London]

Dear Peter

Thanks for your help.

And I didn't add SO during all these calculations.
When we ploted the structure figure, we thought the
following  two symmetry operations may incorrect. 

-1 0 0 0.0000000
-1 1 0 0.0000000
 0 0-1 0.0000000

 1 0 0 0.0000000
 1-1 0 0.0000000
 0 0 1 0.0000000

Thus, we kicked the two operations out the structure
file ignoring the WARNING in case.outputs. But it
generated the same in2 file like the structure with
that two operations. It is Right?

Following your suggestion, we checked the first
iteration of two *scf files. Thire k-mesh are the same
(351), and irreducible k-points is different one is 6
(4_symmetry) another is 8 (2_symmetry). The two
strutures' EIGENVALUES are nearly same. But there are
different in "-S / Kb". 

4_symmetry:

       TEMP.-SMEARING WITH    0.00500 Ry
          -S / Kb           =  -3.08585
          -(T*S)/2          =  -0.007715
        Energy to separate semicore and valencestates:
 -0.67862

2_symmetry:


       TEMP.-SMEARING WITH    0.00500 Ry
          -S / Kb           =  -2.86255
          -(T*S)/2          =  -0.007156
        Energy to separate semicore and valencestates:
 -0.67850

At last, the total energy of 4_symmetry structure will
converged to -50470.408699 Ry (unreasonable), and the
total energy of 2_symmetry structure will converged to
-50470.266765 Ry (reasonable). 

I don't know why the difference of the two energy is
so large!

Thanks 

Best Regards
Zhang


	
		
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