mirror of https://gitlab.com/QEF/q-e.git
145 lines
4.8 KiB
XML
145 lines
4.8 KiB
XML
<?xml version="1.0" encoding="ISO-8859-1"?>
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<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
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<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
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<input_description distribution="Quantum ESPRESSO" package="PWscf" program="bands.x" >
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<toc>
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</toc>
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<intro>
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<b>Purpose of bands.x:</b>
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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 <ref>filband</ref> 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 <ref>lsym</ref> is .t.) with symmetry information,
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to be read by plotting code "plotband.x"
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- if (<ref>lsigma</ref>(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 <ref>filp</ref> with matrix elements of p (including the nonlocal potential
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contribution i*m*[V_nl,x])
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<b>Structure of the input data:</b>
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============================
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<b>&BANDS</b>
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...
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<b>/</b>
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</intro>
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<namelist name="BANDS" >
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<var name="prefix" type="CHARACTER" >
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<default> 'pwscf'
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</default>
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<info>
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prefix of files saved by program pw.x
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</info>
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</var>
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<var name="outdir" type="CHARACTER" >
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<info>
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directory containing the input data, i.e. the same as in pw.x
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</info>
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<default>
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value of the ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise
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</default>
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</var>
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<var name="filband" type="CHARACTER" >
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<default> 'bands.out'
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</default>
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<info>
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file name for band output (to be read by "plotband.x")
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</info>
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</var>
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<var name="spin_component" type="INTEGER" >
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<info>
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In the lsda case select:
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1 = spin-up
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2 = spin-down
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</info>
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</var>
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<dimension name="lsigma" start="1" end="3" type="LOGICAL" >
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<info>
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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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</info>
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</dimension>
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<var name="lp" type="LOGICAL" >
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<default> .false.
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</default>
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<info>
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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 <ref>filp</ref>.
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The matrix elements include the contribution from the nonlocal
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potential, i*m*[V_nl, x]. In other words, the calculated matrix elements
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are those of the velocity operator i*m*[H, x] times mass, not those of
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the true momentum operator.
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</info>
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</var>
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<var name="filp" type="CHARACTER" >
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<default> 'p_avg.dat'
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</default>
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<info>
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If <ref>lp</ref> is set to .true., file name for matrix elements of p
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</info>
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</var>
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<var name="lsym" type="LOGICAL" >
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<default> .true.
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</default>
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<info>
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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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</info>
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</var>
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<var name="no_overlap" type="LOGICAL" >
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<default> .true.
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</default>
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<info>
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If .false., and if <ref>lsym</ref> is .false., writes the eigenvalues
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in the order that maximises overlap with the neighbor k-points
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</info>
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</var>
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<var name="plot_2d" type="LOGICAL" >
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<default> .false.
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</default>
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<info>
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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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<i>
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xk, yk, energy
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xk, yk, energy
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.. .. ..
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</i>
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energies are written in eV and xk in units 2\pi/a.
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</info>
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</var>
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<vargroup type="INTEGER" >
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<var name="firstk" >
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</var>
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<var name="lastk" >
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</var>
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<info>
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if <ref>lsym</ref>=.true. makes the symmetry analysis only for k
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points between firstk to lastk
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</info>
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</vargroup>
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</namelist>
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</input_description>
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