[Wien] symmetry and *in2

[Jack London]

Dear Peter

We calculated 5 layers Pd(113) surface by wien2k code.

At first, we used the attachment 4_symmetry.struct
file. "x symmetry" generated 4 symmetry. But if we
accepted all these initial files and continued SCF,
:DIS is converged well but the total energy is not
reasonable (a little bit too small). After we checked
the symmetry operation, we thought the following two
symmetry operations are not right. 

-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

We simply kicked the two symmetry operations out
structure file, left the other right ones in this
file. Then we got a new structure file
(2_symmetry.struct). "x symmetry" generated WARINGs in
the 2_symmetry.outputs file. 

 WARNING !!!!!!
nsym found by symmetry differs from iord read in
struct   4   2

If we didn't care of this warning, "init_lapw" can be
finished without any other errors. 

But from the two different structure file with
different symmetry operations, we get the same *in2
file. Do you think it is right? Or can I simply change
symmetry operation in structure file and run
"init_lapw" without any other changes? 

(By the way, if we used 2_symmetry.struct file to
generate initial file without caring of WARNING in
symmetry, the total energy from SCF seemed good). 

Regards
Zhang


	
		
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