@@ -32,7 +32,7 @@ The k-points follow an internal ordering: first the irreducible parent k points,

...

@@ -32,7 +32,7 @@ The k-points follow an internal ordering: first the irreducible parent k points,

or

or

``KPT X=[1,0,0] L=1/2*[1,1,-1]``

``KPT X=[1,0,0] L=1/2*[1,1,-1]``

The labels must be single (upper- or lower-case) characters. The two definitions are equivalent. The first gives the k vectors in internal coordinates, i.e., in the basis of the reciprocal basis vector, the second in cartesian coordinates in units of :math:`{2\pi/a}` with the lattice constant a . In the case of the fcc lattice of silicon, the lattice basis vectors are :math:`{a_1=a(011)/2}` , :math:`a_2=a(101)/2` , and :math:`a_3=a(110)/2` . The reciprocal basis vectors are thus :math:`{b_1=2\pi/a(−111)}` et cetera. For the X point, e.g., one then gets :math:`{(a_2+a_3)/2=2\pi/a(100)}` . In order for the cartesian coordinates (square brackets) to be interpreted correctly, Spex must obviously know the lattice constant a. (In Fleur, the lattice constant is taken to be the global scaling factor for the lattice vectors.) The so-defined k points must be elements of the k mesh defined by ``BZ``. We will later discuss how points outside the k mesh can be considered using the special label +. With the k labels, the above job definition can be written as ``JOB GW 1:(1,2,5) X:(1,3,5) L:(1-3,5)`` as in the input file described in :ref:`getting_started` There are two more special k-point labels: ``IBZ`` and ``BZ`` (e.g., ``JOB GW IBZ:(1,2,5)``) stand for all k points in the irreducible and the full k set, respectively. (The label ``BZ`` is included for completeness but is not needed in practice.) The ``IBZ`` label is helpful when a self-consistent GW calculation is to be performed, which requires the self-energy to be calculated for the whole irreducible Brillouin zone.

The labels must be single (upper- or lower-case) characters. The two definitions are equivalent. The first gives the k vectors in internal coordinates, i.e., in the basis of the reciprocal basis vector, the second in cartesian coordinates in units of :math:`{2\pi/a}` with the lattice constant a . In the case of the fcc lattice of silicon, the lattice basis vectors are :math:`{a_1=a(011)/2}` , :math:`a_2=a(101)/2` , and :math:`a_3=a(110)/2` . The reciprocal basis vectors are thus :math:`{b_1=2\pi/a(−111)}` et cetera. For the X point, e.g., one then gets :math:`{(a_2+a_3)/2=2\pi/a(100)}` . In order for the cartesian coordinates (square brackets) to be interpreted correctly, Spex must obviously know the lattice constant a. (In Fleur, the lattice constant is taken to be the global scaling factor for the lattice vectors.) The so-defined k points must be elements of the k mesh defined by ``BZ``. We will later discuss how points outside the k mesh can be considered using the special label +. With the k labels, the above job definition can be written as ``JOB GW 1:(1,2,5) X:(1,3,5) L:(1-3,5)`` as in the input file described in :ref:`getting_started` There are two more special k-point labels: ``IBZ`` and ``BZ`` (e.g., ``JOB GW IBZ:(1,2,5)``) stand for all k points in the irreducible and the full k set, respectively. (The label ``BZ`` is included for completeness but is not needed in practice.) The ``IBZ`` label is helpful when a self-consistent GW calculation is to be performed, which requires the self-energy to be calculated for the whole irreducible Brillouin zone.

The quasiparticle energies are written to standard output in tabular form::

The quasiparticle energies are written to standard output in tabular form::