WannSymm

This program was developed by Chao Cao and Guo-Xiang Zhi @ Zhejiang University. Please cite the following paper:

G.-X. Zhi, C.-C. Xu, S.-Q. Wu, F.-L. Ning and Chao Cao, WannSymm: A symmetry analysis code for Wannier orbitals, Computer Physics Communications, 271 (2022) 108196, doi: https://doi.org/10.1016/j.cpc.2021.108196.

Bugs and comments can be submitted via GitHub or email to:

ccao@zju.edu.cn

or

guoxiang.zhi@gmail.com

Installation

install spglib (version 1.16.1 is tested, download link: https://github.com/spglib/spglib/archive/refs/tags/v1.16.1.tar.gz)
- spglib installation method: https://spglib.readthedocs.io/en/latest/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"

Run the Program

        mpirun -np ${Num_of_process} wannsymm.x ${InputFile}

Notes

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

An Example of Input File

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

begin kpath
G  0.0000000  0.0000000  0.0000000  K  0.3333333  0.3333333  0.0000000
K  0.3333333  0.3333333  0.0000000  M  0.0000000  0.5000000  0.0000000
M  0.0000000  0.5000000  0.0000000  G  0.0000000  0.0000000  0.0000000
G  0.0000000  0.0000000  0.0000000  A  0.0000000  0.0000000  0.5000000
A  0.0000000  0.0000000  0.5000000  H  0.3333333  0.3333333  0.5000000
H  0.3333333  0.3333333  0.5000000  L  0.0000000  0.5000000  0.5000000
L  0.0000000  0.5000000  0.5000000  A  0.0000000  0.0000000  0.5000000
end kpath

Input File Description

Anything following '#', '!' or '//' in a line will be regard as comments.

Necessary Tags and Blocks

DFTcode tag

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

Spinors tag

Tag Name:      Spinors
Type:          Logical
Description:   T or True  for spin-orbit coupling (SOC) calculations
               F or False for non-SOC calculations

SeedName tag

Tag Name:      SeedName
Type:          String   
Description:   Specify the input and output real-space Hamiltonian 
               Input:  SeedName_hr.dat
               Output: SeedName_symmed_hr.dat

Use_POSCAR tag

Tag Name:      Use_POSCAR
Type:          String of filename
Description:   File in POSCAR-format consisting of the crystal structure 
               information.

Projections Block

This block follows Wannier90 convention. An example is given here:

begin projections 
Mn: s;d
F:  pz;px;py
end projections

Optional Tags

MAGMOM tag

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.

symm_magnetic_tolerance 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.

Global_TRsymm tag

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.

kpt tag

Tag Name:      kpt
               (optional) 
Type:          Array of numbers
Description:   the x, y and z components of the k-point used for calculation
               of characters and eigenvalues of related symmetry operations.

degenerate_tolerance tag

Tag Name:      degenerate_tolerance
               (optional) 
Type:          Number
Default:       1E-6 
Description:   degenerate tolerance (in eV) of two band used for calculation of
               characters.

restart tag

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.

use_symmetry tag

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).

EverySymm tag

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
               ...

ExpandRvec tag

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.

ham_tolerance tag

Tag Name:      ham_tolerance
               (optional)
Type:          Number
Default:       0.1
Description:   Only make sense when ExpandRvec=False.

kpath Block

Block that providing k-path for band structure and/or characters/eigenvalues of related symmetry operations.

An example of this block reads:

begin kpath
G  0.0000000  0.0000000  0.0000000  K  0.3333333  0.3333333  0.0000000
K  0.3333333  0.3333333  0.0000000  M  0.0000000  0.5000000  0.0000000
M  0.0000000  0.5000000  0.0000000  G  0.0000000  0.0000000  0.0000000
end kpath

bands tag

Tag Name:      bands
               (optional)
Type:          Logical
Default:       True  with "kpath"-block given
               False without kpath
Description:   if True output band structure before and after symmetrization. 
               Related output file:
               bands_ori.dat     contains band structure derived from the original hr.dat
               bands_symmed.dat  contains band structure derived from the symmetrized hr.dat
               you can compare them by gnuplot with 
                  # gnuplot command
                  plot 'bands_ori.dat' w l, 'bands_symmed.dat' w l

chaeig tag

Tag Name:      chaeig
               (optional)
Type:          Logical
Default:       True  with "kpt"-tag given
               False without kpt
Description:   if True, calculate characters and eigenvalues of related symmetry operations.
               Related output file:
               bnd_sym_characters  contains symmetry's characters for given k-points
               bnd_sym_eig         contains symmetry's eigenvalues for given k-points

chaeig_in_kpath tag

Tag Name:      chaeig_in_kpath
               (optional)
Type:          Logical
Default:       False
Description:   if True, calculate characters and eigenvalues for k-points in kpath.

Experimental Tags and Blocks (are not fully tested)

SAXIS tag

Tag Name:      SAXIS
               (optional, experimental, not fully implemented)
Type:          Array of Numbers
Default:       0 0 1
Description:   quantisation axis for spin

structure_in_format_of_POSCAR Block

Block that providing crystal structure information, conflicts with 'Use_POSCAR' tag, and can be used to substitute for 'Use_POSCAR' tag.