mirror of https://gitlab.com/QEF/q-e.git
156 lines
6.1 KiB
Plaintext
156 lines
6.1 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: bands.x / PWscf / Quantum Espresso (version: 6.6)
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------------------------------------------------------------------------
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Purpose of bands.x:
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Re-order bands, computes band-related properties. Currently,
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re-ordering can be done with two different algorithms:
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(a) by maximising the overlap with bands at previous k-point
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(b) by computing symmetry properties of each wavefunction
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Bands-related properties that can be computed are currently
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(a) The expectation value of the spin operator on each spinor
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wave-function (noncolinear case only)
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(b) The expectation value of p
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The input data can be read from standard input or from file using
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command-line options "bands.x -i file-name" (same syntax as for pw.x)
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Output files:
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- file "filband" containing the band structure, in a format
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suitable for plotting code "plotband.x"
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- file "filband".rap (if "lsym" is .t.) with symmetry information,
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to be read by plotting code "plotband.x"
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- if ("lsigma"(i)): file "filband".i, i=1,2,3, with expectation values
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of the spin operator in the noncolinear case
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- file "filband".gnu with bands in eV, directly plottable using gnuplot
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- file "filp" with matrix elements of p
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Structure of the input data:
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============================
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&BANDS
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...
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/
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========================================================================
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NAMELIST: &BANDS
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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Default: 'pwscf'
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Description: prefix of files saved by program pw.x
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: CHARACTER
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Description: directory containing the input data, i.e. the same as in pw.x
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Default: value of the ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: filband
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Type: CHARACTER
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Default: 'bands.out'
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Description: file name for band output (to be read by "plotband.x")
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: spin_component
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Type: INTEGER
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Description: In the lsda case select:
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1 = spin-up
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2 = spin-down
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lsigma(i), i=1,3
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Type: LOGICAL
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Description: If true computes expectation values of the spin operator
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on the spinor wave-functions (only in the noncollinear case),
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writes them to a file "filband".i, i=1,2,3
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lp
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Type: LOGICAL
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Default: .false.
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Description: If .true. matrix elements of the momentum operator p between
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conduction and valence bands are computed and written to file
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specified in "filp"
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: filp
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Type: CHARACTER
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Default: 'p_avg.dat'
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Description: If "lp" is set to .true., file name for matrix elements of p
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lsym
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Type: LOGICAL
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Default: .true.
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Description: If .true. the bands are classified according to the
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irreducible representations of the small group of k.
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A file "filband".rap with the same format of "filband"
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is written, for usage by "plotband.x"
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: no_overlap
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Type: LOGICAL
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Default: .true.
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Description: If .false., and if "lsym" is .false., writes the eigenvalues
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in the order that maximises overlap with the neighbor k-points
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: plot_2d
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Type: LOGICAL
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Default: .false.
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Description: If .true. writes the eigenvalues in the output file
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in a 2D format readable by gnuplot. Band ordering is not
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changed. Each band is written in a different file called
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filband.# with the format:
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xk, yk, energy
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xk, yk, energy
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.. .. ..
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energies are written in eV and xk in units 2\pi/a.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: firstk, lastk
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Type: INTEGER
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Description: if @ref lsym=.true. makes the symmetry analysis only for k
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points between firstk to lastk
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Fri Jul 17 10:28:28 CEST 2020
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