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In this case you must give three k points:
3#3
,
4#4
, and
5#5
after the INPUT_THERMO
namelist.
3#3
is the origin and the
two vectors
6#6 = 4#4 - 3#3
and
7#7 = 5#5 - 3#3
determine the plane
8#8 = 9#9 + 10#1011#11 + 12#1213#13,
|
(1.1) |
where
014#1415#1514#141
,
014#1416#1614#141
. The interval
of
15#15
is divided into
n1
points, while
16#16
is divided
n2
points, where
n1
and
n2
are the weights of the points
4#4
and
5#5
.
An example of the input for determining the plane is:
3
k_{x,1} k_{y,1} k_{z,1} n0
k_{x,2} k_{y,2} k_{z,2} n1
k_{x,3} k_{y,3} k_{z,3} n2
where the k points are given in cartesian coordinates in
units of
217#1718#18a
(
a
is the lattice constant celldm(1)
or in crystal coordinates using q_in_cryst_coord=.TRUE.
in the INPUT_THERMO namelist.
n0
is not used and can be set to any integer value.
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2024-09-24