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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 $r^2\rho_{LM}(r)$; 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 $r^2\rho_{LM}(r)$; 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 up previous contents
Next: The ``master input`` file Up: File structure and program Previous: Flow of input and

2000-04-11