what is the symmetry of the molecule being computed

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muthukumar2k3
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what is the symmetry of the molecule being computed

#1 Post by muthukumar2k3 » 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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Last edited by muthukumar2k3 on Wed Jul 07, 2010 12:53 pm, edited 1 time in total.

support_vasp
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Re: what is the symmetry of the molecule being computed

#2 Post by support_vasp » Thu Sep 12, 2024 8:53 am

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP


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