mirror of https://gitlab.com/QEF/q-e.git
352 lines
15 KiB
Plaintext
352 lines
15 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
|
|
|
------------------------------------------------------------------------
|
|
INPUT FILE DESCRIPTION
|
|
|
|
Program: pw2wannier90.x / PWscf / Quantum ESPRESSO (version: 7.3.1)
|
|
------------------------------------------------------------------------
|
|
|
|
|
|
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 Feb 21 13:53:11 CET 2024
|