*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: bands.x / PWscf / Quantum Espresso (version: 6.1) ------------------------------------------------------------------------ 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 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" +-------------------------------------------------------------------- +-------------------------------------------------------------------- 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 @ref 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 Fri Mar 03 06:56:19 UTC 2017