deepmodeling
find symmetry for magnetic calculation
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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Environment
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Additional Context
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