*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***

------------------------------------------------------------------------
INPUT FILE DESCRIPTION

Program: bands.x / PWscf / Quantum ESPRESSO (version: 7.2)
------------------------------------------------------------------------


Purpose of bands.x:
   Re-order bands, computes band-related properties. Currently,
   re-ordering can be done with two different algorithms:
   (a) by maximising the overlap with bands at previous k-point
   (b) by computing symmetry properties of each wavefunction
   Bands-related properties that can be computed are currently
   (a) The expectation value of the spin operator on each spinor
       wave-function (noncolinear case only)
   (b) The expectation value of p

The input data can be read from standard input or from file using
command-line options "bands.x -i file-name" (same syntax as for pw.x)

Output files:
- file "filband" containing the band structure, in a format
  suitable for plotting code "plotband.x"
- file "filband".rap (if "lsym" is .t.)  with symmetry information,
  to be read by plotting code "plotband.x"
- if ("lsigma"(i)): file "filband".i, i=1,2,3, with expectation values
  of the spin operator in the noncolinear case
- file "filband".gnu with bands in eV, directly plottable using gnuplot
- file "filp" with matrix elements of p (including the nonlocal potential
  contribution i*m*[V_nl,x])

Structure of the input data:
============================

   &BANDS
     ...
   /



========================================================================
NAMELIST: &BANDS

   +--------------------------------------------------------------------
   Variable:       prefix
   
   Type:           CHARACTER
   Default:        'pwscf'
   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:       filband
   
   Type:           CHARACTER
   Default:        'bands.out'
   Description:    file name for band output (to be read by "plotband.x")
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       spin_component
   
   Type:           INTEGER
   Description:    In the lsda case select:
                   
                      1 = spin-up
                      2 = spin-down
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lsigma(i), i=1,3
   
   Type:           LOGICAL
   Description:    If true computes expectation values of the spin operator
                   on the spinor wave-functions (only in the noncollinear case),
                   writes them to a file "filband".i, i=1,2,3
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lp
   
   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. matrix elements of the momentum operator p between
                   conduction and valence bands are computed and written to file
                   specified in "filp".
                   The matrix elements include the contribution from the nonlocal
                   potential, i*m*[V_nl, x]. In other words, the calculated matrix elements
                   are those of the velocity operator i*m*[H, x] times mass, not those of
                   the true momentum operator.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       filp
   
   Type:           CHARACTER
   Default:        'p_avg.dat'
   Description:    If "lp" is set to .true., file name for matrix elements of p
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lsym
   
   Type:           LOGICAL
   Default:        .true.
   Description:    If .true. the bands are classified according to the
                   irreducible representations of the small group of k.
                   A file "filband".rap with the same format of "filband"
                   is written, for usage by "plotband.x"
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       no_overlap
   
   Type:           LOGICAL
   Default:        .true.
   Description:    If .false., and if "lsym" is .false., writes the eigenvalues
                   in the order that maximises overlap with the neighbor k-points
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       plot_2d
   
   Type:           LOGICAL
   Default:        .false.
   Description:    If .true. writes the eigenvalues in the output file
                   in a 2D format readable by gnuplot. Band ordering is not
                   changed. Each band is written in a different file called
                   filband.# with the format:
                   
                      xk, yk, energy
                      xk, yk, energy
                      ..  ..  ..
                   
                   energies are written in eV and xk in units 2\pi/a.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variables:      firstk, lastk
   
   Type:           INTEGER
   Description:    if "lsym"=.true. makes the symmetry analysis only for k
                   points between firstk to lastk
   +--------------------------------------------------------------------
   
===END OF NAMELIST======================================================


This file has been created by helpdoc utility on Sat Mar 18 15:50:15 CET 2023
