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Description of general input/output files
In the following section the content of the (non-trivial) output
files is described:
- case.broydX
- Contains the charge density of previous
iterations if you use Broyden's method for mixing. They are removed
when using save_lapw. They should be removed by hand when
calculational parameters (RKMAX, kmesh, ...) have been changed.
- case.clmcor
- Contains the core charge density (as
and has only a spherical part). In
spin-polarized calculations two files case.clmcorup and
case.clmcordn are used instead.
- case.clmsc
- Contains the semi-core charge density in a
2-window calculation, which is no longer recommended. In
spin-polarized calculations two files are used instead:
case.clmscup and case.clmscdn.
- case.clmsum
- Contains the total charge density in the
lattice harmonics representation and as Fourier coefficients. (The
LM=0,0 term is given as
,
the others
as
;
suitable for generating electron density plots
using LAPW5 when the TOT-switch is set, (see section
8.4). In spin-polarized calculations two additional
files case.clmup and case.clmdn contain the spin
densities.
- case.clmval
- Contains the valence charge density. (As
;
suitable for generating valence electron density
plots using LAPW5 when the VAL-switch is set, (see 8.4).
In spin-polarized calculations two files case.clmvalup and
case.clmvaldn are used instead.
- case.help3X
- Contains eigenvalues and partial charges for atom
number X.
- case.kgen
- This file contains the indices of the tetrahedra in
terms of the list of k-points. It is used in LAPW2 (if EFMOD
switch in case.in2 is set to TETRA, see 7.4.3)
and in TETRA.
- case.klist
- This file contains a list of k-points in the first
BZ and represents a tetrahedral (special point) mesh. It is generated
in KGEN and can either be inserted into the case.in1 file or
used directly in LAPW1.
- case.qtl
- Contains eigenvalues and corresponding partial
charges (bandwise) in a form suitable for TETRA. The decomposition
of these charges is controlled by ISPLIT in case.struct.
- case.r2v
- Contains the exchange potential (in the
lattice harmonics representation as
r2*VLM(r) and as Fourier
coefficients) in a form suitable for plotting with LAPW5.
- case.vcoul
- Contains the Coulomb and the total potential
(in the lattice harmonics representation as
r2*VLM(r) and as
Fourier coefficients) in a form suitable for plotting with LAPW5
(split the file manually).
- case.vector
- Binary file, contains the eigenvalues and
eigenvectors of all k-points calculated in LAPW1. In spin-polarized
calculations two files case.vectorup and case.vectordn are used
instead.
- case.vns
- Contains the non-spherical part of the total
potential V. Inside the sphere the radial coefficients of the
lattice harmonics representation are listed (for L greater than
0), while for the interstitial region the Fourier coefficients are
given [see equ. (2.9)]. In spin-polarized
calculations two files case.vnsup and case.vnsdn are
used instead.
- case.vsp
- Contains the spherical part of the total
potential V stored as r*V (thus the first values should be close
to -2*Z). In spin-polarized calculations two files
case.vspup and case.vspdn are used instead.
end:files
begin:struct
Next: The ``master input`` file
Up: File structure and program
Previous: Flow of input and
2000-04-11