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find symmetry for magnetic calculation #5803

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2 of 16 tasks
lyf-ustc opened this issue Jan 3, 2025 · 1 comment
Open
2 of 16 tasks

find symmetry for magnetic calculation #5803

lyf-ustc opened this issue Jan 3, 2025 · 1 comment
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Symmetry This issue is related to symmetry

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@lyf-ustc
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lyf-ustc commented Jan 3, 2025

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).

INPUT
INPUT_PARAMETERS
calculation scf
basis_type lcao
pseudo_dir ./
orbital_dir ./
nspin 2
scf_nmax 100
ntype 2
vdw_method d3_bj
dft_functional pbe
scf_thr 1e-6
out_mul 1

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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Additional Context

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@maki49
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maki49 commented Jan 3, 2025

Could you please try setting symmetry_prec 1e-5 in the INPUT file?

@mohanchen mohanchen added the Symmetry This issue is related to symmetry label Jan 4, 2025
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Labels
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