IR2PW and IR2TB

to compute Irreducible Representations by linking the IRVSP library (libIRVSP.a) to PWscf code and phonon modes.

libIRVSP.a

This library is created by IRVSP (v2), according to the CRTs on the Bilbao Crystallographic Server (BCS).
It can be linked to by DFT packages, such as Quantum Espresso, VASP, Siesta, Abinit, ELK and Wien2k etc.
See the library details in Ref: J. Gao, et al. Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10.1016/j.cpc.2020.107760.

• lib_irrep_bcs.tar.gz : The IRVSP library is released on 2022.10.24.

• how to make:

  $  tar -zxvf lib_irrep_bcs.tar.gz
  $  cd lib_irrep_bcs
  $  ./configure.sh
  $  make
  

IR2PW (with interface to QE, VASP)

to compute irreducible representations with interface to plane-wave (PW) DFT packages.
Ref: R. Zhang, et al. Phys. Rev. Research 5, 023142 (2023). https://doi.org/10.1103/PhysRevResearch.5.023142.

• "ir2pw" in src_ir2pw_qe.tar.gz: interface to the Quantum-Espresso package.
  required files: nscf_b.out and ./tmp (output directory)
  $ vim nscf_b.in

  calculation = 'bands'
   prefix     = 'pwscf'
   outdir     = './tmp'
  verbosity   = 'high'
  

  $ pw.x < nscf_b.in > nscf_b.out

• "irvsp" in src_ir2pw_VASP.tar.gz: interface to the Vienna ab-initio Simulation Package.
  required files: OUTCAR and WAVECAR

IR2TB (with interface to QE/ph.x, Wannier90)

to compute irreducible representations with interface to orthogonal tight-binding (TB) models (Wannier90, Slater-Koster, Phonon TB).
It works for phonon, electron, magnon systems.

• "ir2tb" in src_ir2tb_hr.tar.gz : interface to orthogonal TB model.
  required files: tbbox.in and lda_hr.dat/soc_hr.dat
  axiliaries: pwscf2tbbox.sh and fc2hr.py

  pwscf2tbbox.sh : to convert pwscf.out (QE) to tbbox.in 
  fc2hr.py       : to convert ph.fc to phonon TB phhr_cm1.dat
  

• "ir2ph" in src_ir2tb_ph.tar.gz : interface to QE phonon (q) calculations.
  required files: tbbox.in and ph_wf.dat
  axiliaries: IRphx.sh
  $ vim ph.inp
  

  phonons of  q-grid
   &inputph
    tr2_ph=1.0d-12,
    prefix='pwscf',
    outdir='./tmp',
    fildyn='ph.dyn',
   /
   0 0 0
  

  $ IRphx.sh $sgn
  $ ph.x < q*.inp > q*-out
  $ IRphx.sh $sgn

  IRphx.sh : ph.inp and/or q*.dyn/q*-out
  1. to prepare q*.inp (from ph.inp)
  2. to convert q*.dyn to ph_wf.dat
  

Notices

• Please put all these folders in the same directory in order to make it successfully.
• Make the IRVSP library first. Then make IR2PW/IR2TB.
• ir2pw/irvsp/ir2tb/ir2ph -sg xx -nb xx xx >outir2