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Mention in bands.x DOC that calculated p includes the nonlocal potential contribution. 

(In other words, the calculated matrix elements are the matrix elements of m*v,
not those of the true momentum operator.)
This commit is contained in:
Jae-Mo Lihm 2021-04-05 13:31:53 +09:00
parent ee6f28a66e
commit de26d71d56
1 changed files with 7 additions and 2 deletions
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9
PP/Doc/INPUT_BANDS.def
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@ -24,7 +24,8 @@ input_description -distribution {Quantum Espresso} -package PWscf -program bands
- if (@ref 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 @ref filp with matrix elements of p
- file @ref filp with matrix elements of p (including the nonlocal potential
contribution i*m*[V_nl,x])
@b {Structure of the input data:}
============================
@ -81,7 +82,11 @@ input_description -distribution {Quantum Espresso} -package PWscf -program bands
info {
If .true. matrix elements of the momentum operator p between
conduction and valence bands are computed and written to file
specified in @ref filp
specified in @ref 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.
}
}