When you perform a calculation of electron-phonon interaction coefficients
with the tetrahedron method,
you have to use an offset q
There is an example in
occupation = "tetraehdra_opt"
and K_POINT automatic
.
lshift_q = .true.
and electron_phonon = ""
(or unset it)
to generate the dynamical matrix and
the deformation potential (in _ph*/{prefix}_q*/
) of each q
electron_phonon = "lambda_tetra"
.
You should use a denser k
nk1
, nk2
, and nk3
.
Then lambda*.dat
are generated; they contain
alpha2f.x
with an input file as follows:
&input
ne = (a),
ltetra = (b),
fildyn = (b),
mustar = (d),
prefix = (e),
/
Then
F(
)
F(
)
PHonon/example/tetra_example/
.
Next: 5 Parallelism
Up: 4 Using PHonon
Previous: 4.4 DFPT with the
Contents
2017-03-03