Next: About this document ...
Up: 1. Howtos
Previous: 1.29 How do I
Contents
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
n_{1}
points, while
16#16
is divided
n_{2}
points, where
n_{1}
and
n_{2}
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.
n_{0}
is not used and can be set to any integer value.
Next: About this document ...
Up: 1. Howtos
Previous: 1.29 How do I
Contents
20240924