This program was developed by Chao Cao and Guo-Xiang Zhi @ Zhejiang University. Please cite the following paper:
Comput. Phys. Commun. XXX, 108196 (2021)
WannSymm: A symmetry analysis code for Wannier orbitals, G.-X. Zhi, C.-C. Xu, S.-Q. Wu, F.-L. Ning and Chao Cao
Bugs and comments can be submitted via GitHub or email to:
or
-
install spglib https://atztogo.github.io/spglib/install.html
-
A "make.sys" file must exist in the package root directory, there are two templates in the root directory, copy an appropriate one as e.g.:
cp make.sys.static make.sys
- update make.sys with the path of spglib
- static link:
SPGINCLUDES=${your spglib installation dir}/include
SPGLIBS=${your spglib installation dir}/lib/libsymspg.a
- dynamic link:
SPGINCLUDES=${your spglib installation dir}/include
SPGLIBS=${your spglib installation dir}/lib -lsymspg
- update make.sys with the path of MKLROOT
MKLROOT=${your MKLROOT's path}
- compile the program
cd src/
make all
- the executable file is "bin/wannsymm.x"
mpirun -np ${Num_of_process} wannsymm.x ${InputFile}
- Please use mpicc or mpiicc for compiling.
- If no inputfile specified, a default input file "wannsymm.in" must be provided.
- Please check examples to find the format of "wannsymm.in".
- The output file "${seedname}_symmed_hr.dat" is the symmetrized Hamtonian
- The output file "symmetries.dat" contains the symmetries found by spglib
- The output file "wannsymm.out" contains important information of the calculation.
- If you want to know the progress of thread N while calculating:
tail -f .progress-of-threadN- If spglib is dynamically linked, before executing wannsymm.x, you need run this first
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:${your spglib installation dir}/lib
This example is for anti-ferromagnetic MnF2 with SOC considered. In the working directory, in this case, there should be a structure file 'POSCAR' and a Hamiltonian file 'MnF2_hr.dat'
DFTcode = VASP
Spinors = T
SeedName ='MnF2'
# file 'MnF2_hr.dat' must exist in the working directory
Use_POSCAR = 'POSCAR'
# file 'POSCAR' must exist in the working directory
begin projections
Mn: s; d
F: p
end projections
MAGMOM = 0 0 5 0 0 -5 12*0
Anything following '#', '!' or '//' in a line will be regard as comments.
Tag Name: DFTcode
Type: String
Description: Type of DFT code used prior to the Wannier90 calculation.
Available options are:
'VASP' for VASP and WIEN2k
'QE' for Quantum ESPRESSO
Tag Name: Spinors
Type: Logical
Description: T or True for spin-orbit coupling (SOC) calculations
F or False for non-SOC calculations
Tag Name: SeedName
Type: String
Description: Specify the input and output real-space Hamiltonian
Input: SeedName_hr.dat
Output: SeedName_symmed_hr.dat
Tag Name: Use_POSCAR
Type: String of filename
Description: File in POSCAR-format consisting of the crystal structure
information.
This block follows Wannier90 convention. An example is given here:
begin projections
Mn: s;d
F: pz;px;py
end projections
Tag Name: MAGMOM
(optional)
Type: Array of numbers
Description: magnetic moment for each atom.
- for SOC considered calculation, Each magnetic moment
consists of 3 numbers which are x, y and z components of
the moment.
- for non-SOC calculation, Each magnetic moment consists 1
number which is the magnitude of the moment.
Note:
- non-magnetic calculations should avoid this tag.
- This tag conflicts with Global_TRsymm tag.
Tag Name: symm_magnetic_tolerance
(optional)
Type: Number
Default: 1E-3
Description: if the norm of difference of two magnetic moments is smaller
than symm_magnetic_tolerance, the two moments are considered
equal.
Used for determined the magnetic group.
Tag Name: Global_TRsymm
(optional)
Type: Logical
Default: True for non-magnetic calculation
False for magnetic calculation
Description: Specify whether the global time-reversal symmetry is
considered or not.
Tag Name: kpt
(optional)
Type: Array of numbers
Description: the x, y and z components of the k-point used for calculation
of characters.
Tag Name: degenerate_tolerance
(optional)
Type: Number
Default: 1E-6
Description: degenerate tolerance (in eV) of two band used for calculation of
characters.
Tag Name: restart
(optional)
Type: Logical
Default: False
Description: if True the program will read the symmetrized Hamiltonian
directly and skip the symmetrization procedure.
Useful for calculation of characters.
Tag Name: use_symmetry
(optional)
Type: String of filename
Description: File consisting of information for symmetry operations.
If not provided, WannSymm will find the symmetry operations
automatically.
An example of this file reads:
nsymm=6
--- 1 ---
1 0 0
0 1 0
0 0 1
0.000000 0.000000 0.000000 F
--- 2 ---
-1 1 0
-1 0 0
0 0 -1
0.000000 0.000000 0.000000 F
--- 3 ---
...
...
1st line: number of symmetries in this file.
2nd line: symmetry operation number
3rd-5th lines: rotation part of the symmetry.
6th line: translation part of the symmetry and a tag indicating
time-reversal symmetry (TRS).
Tag Name: EverySymm
(optional)
Type: Logical
Default: False
Description: if T or True, the program will output the Hamiltonians
corresponding to every symmetry operation to files:
symm01_hr.dat
symm02_hr.dat
...
Tag Name: ExpandRvec
(optional)
Type: Logical
Default: True
Description: if F or False, when writing the symmetrized Hamiltonian,
the program will ommit the R-vectors not included in the
original Hamiltonian. So the symmetrized Hamiltonian will
have the same dimension as the original one. And the program
will calculate the difference of symmetrized Hamiltonian and
the original one. If the difference of some components of
the two Hamiltonians are larger than ham_tolerance, warnings
will appear in the wannsymm.out file.
Tag Name: ham_tolerance
(optional)
Type: Number
Default: 0.1
Description: Only make sense when ExpandRvec=False.
Tag Name: SAXIS
(optional, experimental, not fully implemented)
Type: Array of Numbers
Default: 0 0 1
Description: quantisation axis for spin
Block that providing crystal structure information, conflicts with 'Use_POSCAR' tag, and can be used to substitute for 'Use_POSCAR' tag.
An example of this block reads:
begin structure_in_format_of_POSCAR
some comments
1.00000000000000
3.8380000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 3.8380000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 3.8380000000000000
Sr V O
1 1 3
Direct
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.5000000000000000
end structure_in_format_of_POSCAR
Tag Name: Output_Mem_Usage
(optional)
Type: Logical
Default: False
Description: if True output memory usage of every thread