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When I repeated the PLY-polymers example in the article,. it was discovered that ABACUS could not find symmetry(C_1), causing the calculation to terminate automatically. And VASP can find the right symmetry(C_6h).
Runing.log
Original cell was already a primitive cell.
ROTATION MATRICES = 24
PURE POINT GROUP OPERATIONS = 0
SPACE GROUP OPERATIONS = 0
C2 = 0
C3 = 0
C4 = 0
C6 = 0
S1 = 0
S3 = 0
S4 = 0
S6 = 0
WARNING: Symmetry operations cannot completely constitute a point group.
It'll be better to try another symmetry_prec.
Now search the subgroups ...
POINT GROUP = C_1
C2 = 0
C3 = 0
C4 = 0
C6 = 0
S1 = 0
S3 = 0
S4 = 0
S6 = 0
WARNING: Symmetry operations cannot completely constitute a point group.
It'll be better to try another symmetry_prec.
Now search the subgroups ...
POINT GROUP IN SPACE GROUP = C_1
DONE : SYMMETRY Time : 0.224676 (SEC)
VASP-SYMMETRY
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 12 space group operations
(whereof 12 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The overall configuration has the point symmetry C_6h.
Subroutine INISYM returns: Found 12 space group operations
(whereof 12 operations are pure point group operations),
and found 1 'primitive' translations
Expected behavior
fix this bug.
To Reproduce
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Environment
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Additional Context
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The text was updated successfully, but these errors were encountered:
Describe the bug
When I repeated the PLY-polymers example in the article,. it was discovered that ABACUS could not find symmetry(C_1), causing the calculation to terminate automatically. And VASP can find the right symmetry(C_6h).
WARNING: Symmetry operations cannot completely constitute a point group.
It'll be better to try another
symmetry_prec
.Now search the subgroups ...
POINT GROUP = C_1
C2 = 0
C3 = 0
C4 = 0
C6 = 0
S1 = 0
S3 = 0
S4 = 0
S6 = 0
WARNING: Symmetry operations cannot completely constitute a point group.
It'll be better to try another
symmetry_prec
.Now search the subgroups ...
POINT GROUP IN SPACE GROUP = C_1
DONE : SYMMETRY Time : 0.224676 (SEC)
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 12 space group operations
(whereof 12 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The overall configuration has the point symmetry C_6h.
Subroutine INISYM returns: Found 12 space group operations
(whereof 12 operations are pure point group operations),
and found 1 'primitive' translations
Expected behavior
fix this bug.
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
The text was updated successfully, but these errors were encountered: