mirror of https://gitlab.com/QEF/q-e.git
95 lines
2.0 KiB
Modula-2
95 lines
2.0 KiB
Modula-2
input_description -distribution {Quantum Espresso} -package PWscf -program bands.x {
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toc {}
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intro {
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Purpose of bands.x:
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Rewrite the bands ordering them using the overlap
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of the wave-functions on neighbor k points
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and calculate properties of each eigen-function.
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Presently it can calculate:
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(a) The expectation value of the spin operator on each spinor
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wave-function.
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(b) The symmetry properties of each wavefunction. With this option
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the bands are not ordered according to the overlap.
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The input data of this program are read from standard input
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or from a file and have the following format:
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Structure of the input data:
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============================
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&INPUTPP
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...
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/
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}
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namelist INPUTPP {
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var prefix -type CHARACTER {
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info {
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prefix of files saved by program pw.x
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}
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}
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var outdir -type CHARACTER {
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info {
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temporary directory where pw.x files resides
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}
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}
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var filband -type CHARACTER {
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info {
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file "filband" contains the bands
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}
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}
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var 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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}
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}
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dimension lsigma(i) -start 1 -end 3 -type LOGICAL {
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info {
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If true writes a file filband.i with the expectation
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values of the spin operator on the spinor wave-functions.
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(only in the noncollinear case).
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}
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}
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var lsym -type LOGICAL {
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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. A
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file "filband".rap with the same format of "filband"
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is written.
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}
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}
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var no_overlap -type LOGICAL {
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default { .false. }
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info {
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If .true. writes the eigenvalues in the output file
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without changing their order.
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}
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}
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vargroup -type INTEGER {
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var firstk
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var lastk
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info {
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if 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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}
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}
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}
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