about neb calculation
Posted: Sun Jun 03, 2007 12:59 am
Hi, Sir~
Now I have some problems about my neb calculation. When I do it, my OUTCAR is as follows:
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
Subroutine DYNSYM returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 1 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 .
Analysis of constrained symmetry for selective dynamics:
Subroutine DYNSYM returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 1 trial space group operations
(whereof 1 operations were pure point group operations)
and found also 1 'primitive' translations
The constrained configuration has the point symmetry C_1 .
Is there any wrong with my POSCAR?
Now I have some problems about my neb calculation. When I do it, my OUTCAR is as follows:
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
Subroutine DYNSYM returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 1 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 .
Analysis of constrained symmetry for selective dynamics:
Subroutine DYNSYM returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 1 trial space group operations
(whereof 1 operations were pure point group operations)
and found also 1 'primitive' translations
The constrained configuration has the point symmetry C_1 .
Is there any wrong with my POSCAR?