what is the symmetry of the molecule being computed
Posted: Wed Jul 07, 2010 12:53 pm
Dear friends,
i am trying to compute a molecule with C2V symmetry.
When i use VASP to predict the symmetry it shows the message as follows.
Could some one let me know, what symmetry does vasp considers for my computation, either C1 or C2V.
Best regards,
MK
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The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Analysis of symmetry for dynamics (positions and initial velocities):
Subroutine DYNSYM returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial space group operations
(whereof 1 operations were pure point group operations)
and found also 1 'primitive' translations
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Analysis of magnetic symmetry:
Subroutine MAGSYM returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial space group operations
(whereof 1 operations were pure point group operations)
and found also 1 'primitive' translations
The magnetic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
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i am trying to compute a molecule with C2V symmetry.
When i use VASP to predict the symmetry it shows the message as follows.
Could some one let me know, what symmetry does vasp considers for my computation, either C1 or C2V.
Best regards,
MK
------------------------
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Analysis of symmetry for dynamics (positions and initial velocities):
Subroutine DYNSYM returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial space group operations
(whereof 1 operations were pure point group operations)
and found also 1 'primitive' translations
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Analysis of magnetic symmetry:
Subroutine MAGSYM returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial space group operations
(whereof 1 operations were pure point group operations)
and found also 1 'primitive' translations
The magnetic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
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