*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: pw2wannier90.x / PWscf / Quantum ESPRESSO (version: 7.5) ------------------------------------------------------------------------ Purpose of pw2wannier90.x: Interface with wannier90 code to construct maximally localized Wannier functions. The code reads the nnkp file which is generated by the wannier90.x postprocessing run, (wannier90.x -pp seedname). Then, it computes and writes initial projection, overlap matrices, energy eigenvalues, and several other quantities that are used by the wannier90 code. Structure of the input data: ============================ &INPUTPP ... / ======================================================================== NAMELIST: &INPUTPP +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Description: prefix of files saved by program pw.x +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Description: directory containing the input data, i.e. the same as in pw.x Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: seedname Type: STRING Description: Seedname for the wannier90 calculation. Default: 'wannier' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: spin_component Type: STRING Description: Spin component. 'up': spin up for collinear spin calculation 'down': spin down for collinear spin calculation 'none': for no-spin or non-collinear calculation Default: 'none' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wan_mode Type: STRING Description: 'standalone': for standalone execution of wannier90 'library': for wannier90 library mode Default: 'standalone' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: write_unk Type: LOGICAL Description: if .TRUE. write the periodic part of the Bloch functions in real space for plotting the Wannier functions in wannier90. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: reduce_unk Type: LOGICAL Description: if .TRUE. reduce file-size (and resolution) of the real-space Bloch functions by a factor of "reduce_unk_factor" along each direction. Only relevant if "write_unk" = .true. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: reduce_unk_factor Type: INTEGER Description: The reduction factor per direction for "reduce_unk". Default 2 means a reduction of 2x2x2 = 8 of the total number of grid points. Only relevant if "write_unk" = .true. Default: 1 if "reduce_unk" = .FALSE., 2 if "reduce_unk" = .TRUE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wvfn_formatted Type: LOGICAL Description: if .TRUE. write the wavefunctions in Fortran formatted form. Only relevant if "write_unk" = .true. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: write_amn Type: LOGICAL Description: Set to .false. if A(k) is not required. Default: .TRUE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: scdm_proj Type: LOGICAL Description: Set to .true. to compute amn using the SCDM projection. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: scdm_entanglement Type: STRING Description: 'isolated': use SCDM for isolated bands. 'erfc': use erfc function as the SCDM occupation for entanglement bands. 'gaussian': use gaussian function as the SCDM occupation for entanglement bands. Default: 'isolated' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: scdm_mu Type: REAL Description: Set to the chemical potential for the SCDM occupation. Only relevant if "scdm_entanglement" = 'erfc' or 'gaussian'. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: scdm_sigma Type: REAL Description: Set to the smearing for the SCDM occupation. Only relevant if "scdm_entanglement" = 'erfc' or 'gaussian'. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: atom_proj Type: LOGICAL Description: Set to .true. to compute amn using the pseudo-atomic wavefunctions from pseudopotentials as the initial projection. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: atom_proj_exclude(i), i=1,n_exclude_proj Type: INTEGER Description: Set to the index of the pseudo-atomic wavefunctions to be excluded from the initial projection. This is useful for excluding the semicore states from the initial projection. Only relevant if "atom_proj" = .true. Default: empty +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: atom_proj_ext Type: LOGICAL Description: Set to .true. to use the external pseudo-atomic wavefunctions from the files stored in "atom_proj_dir" as the initial projection. Only relevant if "atom_proj" = .true. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: atom_proj_dir Type: CHARACTER Description: Set to the directory containing the external pseudo-atomic wavefunctions. The file names should be of the form SPECIES.dat, where SPECIES is the species name of the atom. For more details, see the wannier90 user guide and examples. Only relevant if "atom_proj_ext" = .true. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: atom_proj_ortho Type: LOGICAL Description: Set to .true. to orthonormalize the pseudo-atomic wavefunctions before computing the inner product between Bloch states and the pseudo-atomic wavefunctions. It is recommended to keep this to .true., set it to .false. only if you know what you are doing. Only relevant if "atom_proj" = .true. Default: .TRUE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: write_mmn Type: LOGICAL Description: Set to .false. if M(k,b) is not required. Default: .TRUE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: write_spn Type: LOGICAL Description: Set to .true. to write out the matrix elements of spin operator S between Bloch states (non-collinear spin calculation only). Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: spn_formatted Type: LOGICAL Description: Set to .true. to write spn data as a formatted file. Only relevant if "write_spn" = .true. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: write_uHu Type: LOGICAL Description: Set to .true. to write out the matrix elements of < unk+b1 | Hk | umk+b2 >. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: uHu_formatted Type: LOGICAL Description: Set to .true. to write uHu data as a Fortran formatted file. Only relevant if "write_uHu" = .true. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: write_uIu Type: LOGICAL Description: Set to .true. to write out the matrix elements of < unk+b1 | umk+b2 >. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: uIu_formatted Type: LOGICAL Description: Set to .true. to write uIu data as a Fortran formatted file. Only relevant if "write_uIu" = .true. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: write_sHu Type: LOGICAL Description: Set to .true. to write out the matrix elements of < unk | s H | umk+b >, which is used in the Ryoo's method to compute spin Hall conductivity. For more details, see the wannier90 user guide and examples. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: sHu_formatted Type: LOGICAL Description: Set to .true. to write sHu data as a Fortran formatted file. Only relevant if "write_sHu" = .true. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: write_sIu Type: LOGICAL Description: Set to .true. to write out the matrix elements of < unk | s | umk+b >, which is used in the Ryoo's method to compute spin Hall conductivity. For more details, see the wannier90 user guide and examples. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: sIu_formatted Type: LOGICAL Description: Set to .true. to write sIu data as a Fortran formatted file. Only relevant if "write_sIu" = .true. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: write_unkg Type: LOGICAL Description: Set to .true. to write the first few Fourier components of the periodic parts of the Bloch functions. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: irr_bz Type: LOGICAL Description: Set to .true. to use irreducible BZ for computing amn/mmn/eig files. To differentiate from the standard full BZ case, the files will use the extension names iamn/immn/ieig, respectively. For more details, see the wannier90 user guide and examples. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: write_dmn Type: LOGICAL Description: Set to .true. to construct symmetry-adapted Wannier functions. Default: .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: read_sym Type: LOGICAL Description: Set to .true. to customize symmetry operations to be used in symmetry-adapted mode. When read_sym = .true., an additional input seedname.sym is required. Only relevant if "write_dmn" = .true. Default: .FALSE. +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== This file has been created by helpdoc utility on Wed Sep 03 14:29:00 CEST 2025