The complete theory of topological quantum chemistry (TQC) in all 1651 magnetic space groups (MSGs).
The series of codes for searching for topological materials (TopMat) in 1651 MSGs.
- Ref: J. Gao, et al. "Magnetic band representations, Fu-Kane-like symmetry indicators, and magnetic topological materials", Phys. Rev. B 106, 035150 (2022). https://doi.org/10.1103/PhysRevB.106.035150
A generate workflow for topologicl materials in 1651 magnetic space groups (MSGs) online http://tm.iphy.ac.cn/TopMat_1651msg.html
6) solve compatibility relations (CR) and calculate symmetry indicators (SI) in 1651 magnetic space groups (using tqc.data).
a
(A useful tool for a given magnetic configuration)
To find #MSG and standarize POSCAR according to the given magnetic configuration.
If you have any problem, please contact us by rhzhang@iphy.ac.cn
-
how to make:
$ tar -zxvf src_mom2msg.tar.gz $ cd src_mom2msg $ make
Here we take a POSCAR
$ NiF2
$ 1.0
$ 4.7100000381 0.0000000000 0.0000000000
$ 0.0000000000 4.7100000381 0.0000000000
$ 0.0000000000 0.0000000000 3.1180000305
$ Ni F
$ 2 4
$ Direct
$ 0.000000000 0.000000000 0.000000000
$ 0.500000000 0.500000000 0.500000000
$ 0.303299993 0.303299993 0.000000000
$ 0.196700007 0.803300023 0.500000000
$ 0.803300023 0.196700007 0.500000000
$ 0.696699977 0.696699977 0.000000000
There is no need to write 0 0 0 for non-magnetic atoms.
$ NiF2
$ 1.0
$ 4.7100000381 0.0000000000 0.0000000000
$ 0.0000000000 4.7100000381 0.0000000000
$ 0.0000000000 0.0000000000 3.1180000305
$ Ni F
$ 2 4
$ Direct
$ 0.000000000 0.000000000 0.000000000 -1 0 0
$ 0.500000000 0.500000000 0.500000000 1 0 0
$ 0.303299993 0.303299993 0.000000000
$ 0.196700007 0.803300023 0.500000000
$ 0.803300023 0.196700007 0.500000000
$ 0.696699977 0.696699977 0.000000000
POSCAR_msg: Additional
$ SG#B 14 OG( 58. 6. 476 )
$ 1.0
$ 4.710000038 0.000000000 0.000000000
$ 0.000000000 4.710000038 0.000000000
$ 0.000000000 0.000000000 3.118000031
$ Ni F He
$ 2 4 8
$ Direct
$ 0.00000000 0.00000000 0.00000000 # cart -1.00000 0.00000 0.00000
$ 0.50000000 0.50000000 0.50000000 # cart 1.00000 0.00000 0.00000
$ 0.30329999 0.30329999 0.00000000
$ 0.19670001 0.80330002 0.50000000
$ 0.80330002 0.19670001 0.50000000
$ 0.69669998 0.69669998 0.00000000
$ 0.11000000 0.12000000 0.15000001 # +1
$ -0.11000000 -0.12000000 -0.15000001 # +1
$ 0.39000000 0.62000000 0.34999999 # +1
$ 0.61000000 0.38000000 0.65000001 # +1
$ -0.11000000 -0.12000000 0.15000001 # -1
$ 0.11000000 0.12000000 -0.15000001 # -1
$ 0.61000000 0.38000000 0.34999999 # -1
$ 0.39000000 0.62000000 0.65000001 # -1
msgout.txt:
$
$ ###M ≡ G + AG, where M is a magnetic space group, G is its unitary part, and A is an antiunitary symmetry###
$ ###Magnetic moment geometric classification: collinear
$
$ #spg_symm : 16
$ # 1 unit
$ 1 0 0 0.000000
$ 0 1 0 0.000000
$ 0 0 1 0.000000 +1
$ # 2 unit
$ -1 0 0 0.000000
$ 0 -1 0 0.000000
$ 0 0 -1 0.000000 +1
$ # 5 anti-unit
$ -1 0 0 0.000000
$ 0 -1 0 0.000000
$ 0 0 1 0.000000 -1
$ # 6 anti-unit
$ 1 0 0 0.000000
$ 0 1 0 0.000000
$ 0 0 -1 0.000000 -1
$ # 9 anti-unit
$ 1 0 0 0.500000
$ 0 -1 0 0.500000
$ 0 0 -1 0.500000 -1
$ # 10 anti-unit
$ -1 0 0 0.500000
$ 0 1 0 0.500000
$ 0 0 1 0.500000 -1
$ # 13 unit
$ -1 0 0 0.500000
$ 0 1 0 0.500000
$ 0 0 -1 0.500000 +1
$ # 14 unit
$ 1 0 0 0.500000
$ 0 -1 0 0.500000
$ 0 0 1 0.500000 +1
$
$ #symm_mag, #symm: 8 16
$
$ Magnetic SG type : Type III (translationgleiche)
outdir:
$
$ Int. Sch. #SG #symm
$ Crystalline SG(org.): P4_2/mnm D4h^14 136 16
$ unitary part (only): P2_1/c C2h^5 14 4
$ unitary +antiunitary: Pnnm D2h^12 58 8
$
$ Moment classification: collinear
$
$ Magnetic SG type : Type III (translationgleiche)
$ Magnetic SG number (OG) : 476
$ SG#B 14 OG( 58. 6. 476 )
$ He:
$ 0.11000000 0.12000000 0.15000001
$ -0.11000000 -0.12000000 -0.15000001
$ 0.39000000 0.62000000 0.34999999
$ 0.61000000 0.38000000 0.65000001
$ -0.11000000 -0.12000000 0.15000001
$ 0.11000000 0.12000000 -0.15000001
$ 0.61000000 0.38000000 0.34999999
$ 0.39000000 0.62000000 0.65000001
$ phonopy --symmetry --tolerance 0.01 -c POSCAR_msg
Paste PPOSCAR with additional
INPUT:
$ generated by phonopy
$ 1.0
$ 4.7100000380999996 0.0000000000000000 0.0000000000000000
$ 0.0000000000000000 4.7100000380999996 0.0000000000000000
$ 0.0000000000000000 0.0000000000000000 3.1180000305000002
$ Ni F He
$ 2 4 8
$ Direct
$ 0.0000000000000000 0.0000000000000000 0.0000000000000000
$ 0.5000000000000000 0.5000000000000000 0.5000000000000000
$ 0.3032999930000000 0.3032999930000000 0.0000000000000000
$ 0.1967000070000000 0.8032999930000000 0.5000000000000000
$ 0.8032999930000000 0.1967000070000000 0.5000000000000000
$ 0.6967000070000000 0.6967000070000000 0.0000000000000000
$ 0.1100000000000000 0.1200000000000000 0.1500000100000000
$ 0.8900000000000000 0.8800000000000000 0.8499999900000000
$ 0.3900000000000000 0.6200000000000000 0.3499999900000000
$ 0.6100000000000000 0.3800000000000000 0.6500000100000000
$ 0.8900000000000000 0.8800000000000000 0.1500000100000000
$ 0.1100000000000000 0.1200000000000000 0.8499999900000000
$ 0.6100000000000000 0.3800000000000000 0.3499999900000000
$ 0.3900000000000000 0.6200000000000000 0.6500000100000000
OUTPUT:
$ POSCAR_msg:
$ SG#B 14 OG ( 58.6.476) BNS ( 58.398)
$ 1.0
$ 0.00000000000000 -4.71000003810000 0.00000000000000
$ 4.71000003810000 0.00000000000000 0.00000000000000
$ 0.00000000000000 4.71000003810000 3.11800003050000
$ Ni F He
$ 2 4 8
$ Direct
$ 0.00000000000000 0.00000000000000 0.00000000000000
$ 0.00000000000000 0.50000000000000 0.50000000000000
$ 0.69670000700000 0.30329999300000 0.00000000000000
$ 0.69669997700000 0.19670000700000 0.50000000000000
$ 0.30329999300000 0.80330002300000 0.50000000000000
$ 0.30330002300000 0.69669997700000 0.00000000000000
$ 0.03000001000000 0.11000000000000 0.15000001000000
$ 0.96999999000000 0.89000000000000 0.84999999000000
$ 0.72999999000000 0.39000000000000 0.34999999000000
$ 0.27000001000000 0.61000000000000 0.65000001000000
$ 0.27000001000000 0.89000000000000 0.15000001000000
$ 0.72999999000000 0.11000000000000 0.84999999000000
$ 0.96999999000000 0.61000000000000 0.34999999000000
$ 0.03000001000000 0.39000000000000 0.65000001000000
$
$ INCAR:
$ LSORBIT = T
$ LNONCOLLINEAR = T
$ SAXIS = 0 0 1
$ MAGMOM= 3 3 0 3 -3 0 300*0.0
$
$ KPOINTS:
$ MKPOINTS used for magnetic space group
$ 8
$ rec
$ 0.50000000 0.00000000 0.50000000 1.0 ! A
$ 0.00000000 0.00000000 0.50000000 1.0 ! B
$ 0.50000000 0.50000000 0.00000000 1.0 ! C
$ 0.00000000 0.50000000 0.50000000 1.0 ! D
$ 0.50000000 0.50000000 0.50000000 1.0 ! E
$ 0.00000000 0.00000000 0.00000000 1.0 ! GM
$ 0.50000000 0.00000000 0.00000000 1.0 ! Y
$ 0.00000000 0.50000000 0.00000000 1.0 ! Z
Use POSCAR_msg (REMOVING He atoms) and INCAR to do noncolinear VASP calculations and get irreducible representations by IRVSP.
(A useful tool is used to calculate the dielectric constants, (spin) Berry curvature and (spin) Hall conductivity directly from the DFT calculations. Since the symmetry is used, only the k points in the irreducible Brillouin zone (IBZ) are computed.
If you have any problem, please contact us by chenhao_liang@iphy.ac.cn
-
how to make:
$ tar -zxvf symmat.tar.gz $ cd symmat $ ifort symmat.f90 -o Symmat -
how to use: $ symmat -mu $mu (or -noe $nocc)
By default, the dielectric constant is computed. function of tags: -noe $occ (set the occ and unocc band)
-mu $mu (or you can set the fermi energy in $mu by -mu)
-nb $band1:$band2 (calulate the berry curvature ... for given bands from $band1 to $band2)
-spin (set as default, calculate spin berry curvature and SHE (for NONCOLLINEAR) with tag -spin)
-test ( pi mat for given bands from $band1 to $band2 )
version 1.1 , 2025.6.15 : for KPOINTS using KLINE. Now, you can calculate the berry curvature along a given k_line. (just set line mode in 'KPOINTS')