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I am studying wurtzite structure (space group P6_3 mc)
my POSCAR is shown as below
------------------
Wurtzite ZnS
5
0.500000000000000 -0.866025403784439 0.000000000000000
0.500000000000000 0.866025403784439 0.000000000000000
0.000000000000000 0.000000000000000 1.633000000000000
2 2
direct
0.00000 0.00000 0.00000
0.66667 0.33333 0.50000
0.66667 0.33333 0.8750
0.00000 0.00000 0.3750
-------------------------------
but in OUTCAR I get
-------------------------------
Analysis of symmetry for dynamics (positions and initial velocities):

Subroutine DYNSYM returns: Found 4 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 4 trial space group operations
(whereof 2 operations were pure point group operations)
and found also 1 'primitive' translations


The dynamic configuration has the point symmetry C_1h.
The point group associated with its full space group is C_2v.
--------------------------------------
mmm... I think it should get C_6v here, not C_2v
if I change my POSCAR to
--------------------------------------
Wurtzite ZnS
5
0.500000000000000 -0.866025403784439 0.000000000000000
0.500000000000000 0.866025403784439 0.000000000000000
0.000000000000000 0.000000000000000 1.633000000000000
2 2
direct
0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.500000000000000
0.333333333333333 0.666666666666667 0.375000000000000
0.666666666666667 0.333333333333333 -0.125000000000000
----------------------------
I can get the following lines in OUTCAR
----------------------------
Analysis of symmetry for dynamics (positions and initial velocities):

Subroutine DYNSYM returns: Found 12 space group operations
(whereof 6 operations were pure point group operations)
out of a pool of 12 trial space group operations
(whereof 6 operations were pure point group operations)
and found also 1 'primitive' translations


The dynamic configuration has the point symmetry C_3v.
The point group associated with its full space group is C_6v.
--------------------------------------------
it gave the correct space group, but obviously the structure was wrong.
I am puzzled now, please help me out, thx!

<span class='smallblacktext'>[ Edited ]</span>

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