4. File specification

4.1. Input files

This section explains all input files from SCF calculation to Coulomb interaction calculation.

  • QE scf input file

  • QE nscf input file

  • Wannier90 input file

    Do not write a k-point block. This file is used only as a reference.

  • pw2wannier90 input file

  • RESPACK input file

  • conf.toml

    The format is shown below.

    [base]
QE_output_dir = "./work/prefix.save"
seedname = "seedname"
selfk = false            #(optional) Default: false

[pre.ref]
nscf = "nscf.in"
win = "seedname.win.ref"

[pre.output]
nscf = "nscf_wannier.in"
win = "seedname.win"
    1. base

      • QE_output_dir: QE output directory

      • seedname: Same string as the seedname used in Wannier90

      • selfk (optional, Default: false): Flag to set k-points manually at the pre-process mode

    2. pre.ref

      • nscf: File name of the QE nscf input file prepared by the user

      • win: File name of the Wannier90 input file prepared by the user

    3. pre.output

      • nscf: File name of the new QE nscf input file that is automatically generated based on [pre.ref]nscf

      • win: File name of the new Wannier90 input that is automatically generated based on [pre.ref]win

4.2. Output files

The details of the output files are explained.

4.2.1. Preprocess

  • [pre.output]nscf

    The QE input file having the name determined by [pre.output]nscf in conf.toml. This file is automatically made based on the reference file: [pre.ref]nscf.

  • [pre.output]win

    The Wannier90 input file having the name determined by [pre.output]win in conf.toml. This file is automatically made based on the reference file: [pre.ref]win.

  • dat.sample_mk

    The intermediate file for making input files of QE and Wannier90, including k-points. The first line gives the total number of k-points. The next block gives k-points in terms of the reciprocal lattice vectors.

  • dat.kg_respack

    The intermediate file for making dat.wan, including G-vectors. This file consists of the number of blocks equal to the total number of k-points. The first line of each block gives the number of G-vectors. The remaining lines of each block give the G-vectors in terms of the reciprocal lattice vectors.

  • LOG.mk

    Log file.

4.2.2. Coreprocess

  • dat.ns-nb, dat.umat, dat.wan, dat.wan-center

    These files include information related to Wannier functions. The file format is the same as that of RESPACK. See Relations between expressions and file names for details.

  • LOG.genwan

    Log file.