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:where ''n'' is the band index, '''k''' labels the <tt>NKPTS</tt> points in the IBZ of the structure defined by the {{FILE|POSCAR}} file, &sigma; is the spin index, and '''k&prime;''' refers to the <tt>NKPTS_PRIME</tt> points in the IBZ of {{FILE|POSCAR.prime}} (see the section of {{TAG|LKPROJ}}).
:where ''n'' is the band index, '''k''' labels the <tt>NKPTS</tt> points in the IBZ of the structure defined by the {{FILE|POSCAR}} file, &sigma; is the spin index, and '''k&prime;''' refers to the <tt>NKPTS_PRIME</tt> points in the IBZ of {{FILE|POSCAR.prime}} (see the section of {{TAG|LKPROJ}}).
:For each band ''n'' at '''k'''&sigma; the body of the {{FILE|PRJCAR}} lists the index ''n'' and eigenenergy &epsilon;<sub>n'''k'''&sigma;</sub>, and a a row with <tt>NKPTS_PRIME</tt> entries , one for each point '''k&prime;'''.
:For each band ''n'' at '''k'''&sigma; the body of the {{FILE|PRJCAR}} lists the index ''n'' and eigenenergy &epsilon;<sub>n'''k'''&sigma;</sub>, and a a row with <tt>NKPTS_PRIME</tt> entries K<sub>n'''k'''&sigma;'''k&prime;'''</sub>, one for each point '''k&prime;'''.





Revision as of 15:27, 3 December 2012

The PRJCAR file stores the output of the k-point projection scheme (for LKPROJ=.TRUE.).


It has the following format:

  • The header section lists the basis vectors of the reciprocal space belonging to the structure defined in the POSCAR.prim file, and a list of the set of points {k′}, the projection scheme has found in the irreducible part of the Brillouin (IBZ) zone of the aforementioned reciprocal space cell (see the section on LKPROJ).
  • The body of the PRJCAR file lists:
where n is the band index, k labels the NKPTS points in the IBZ of the structure defined by the POSCAR file, σ is the spin index, and k′ refers to the NKPTS_PRIME points in the IBZ of POSCAR.prime (see the section of LKPROJ).
For each band n at kσ the body of the PRJCAR lists the index n and eigenenergy εnkσ, and a a row with NKPTS_PRIME entries Knkσk′, one for each point k′.



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