next up previous contents
Next: Description of the CTRL Up: The STUTTGART TB-LMTO-ASA program. Previous: Plots

Data files


The names of the data files given below should be used, though the actual name depends on the operating system. The name of the program which produces the data file is given in parentheses.

CTRL: An input and documentation file for all programs. All data in this file are described in detail in Section V.

ATOM-NAME: There is one file assigned to each inequivalent atom. A complete file (one generated in the atomic program) contains some general information, the moments, potential parameters and the ASA or Hartree potential and core density within the sphere. The moments and potential parameters are most commonly read from this file, but it is possible to input the moments or the potential parameters from the CTRL file instead, in which case these files need not be present at the start of a run. The name ATOM-NAME is fixed by the string following ATOM= in the CLASS category of the CTRL file.

The atomic file also has categories delimited by a nonblank character in the first column. The categories are: GEN: A table of output generated by the ATOM program. MOMNTS: The P's and moments Q. PPAR: The potential parameters. POT: The potential without the nuclear part (-2Z/r). The stores the Hartree atomic potential here, but after the run the atomic files are removed in order that they are not used by mistake as starting potentials in the SCF run. COR: The core electron density. PHI: tex2html_wrap_inline1710 and tex2html_wrap_inline1712 .

None of these categories is essential unless the information is required. For example, if you begin with a band calculation, it is essential that the potential parameters be present either here or in the CTRL file. If you begin with the moments, the moments must be present either here or in the CTRL file. Like in the CTRL file, the data is formatted. Having the potential present, facilitates the iterations towards self-consistency within the sphere. ( and

STR: Unformatted file structure constants S and tex2html_wrap_inline1704 for the combined correction. (

MIXM: This file contains moments and potential parameters from previous iterations for the Anderson or Broyden mixing. This is delited after the job. (

MOMS: Moments belonging to each eigenvalue (eigenvectors are only summed over the different magnetic states m). This is delited after the job. (

BAND: Eigenvalues and angular momentum weights for density of states calculation. (

LMDM: Density matrix used for full charge density calculation. (

RHO: Full charge density (Including core if the token ADDCOR=T in category CHARGE). (

RHOV: Valence charge density (Only produced if token ADDCOR=F in category CHARGE). (

RHOC: Core charge density (Only produced if token ADDCOR=T in category CHARGE). (

RHOS: Spin density density (Only produced if token SPINDENS=T in category CHARGE). (

RHOF: Fitted charge density. (Only produced if token FIT=T in category RHOFIT). (

BNDS: Energy bands. (

EIGN: Eigenvalues and full eigenvectors in the orthogonal representation - for `fatbands' plot. Note that this file can be big and in case `fatbands' are not needed, set token FATBAND=F in category OPTIONS. (

DOS: Atom and orbital projected densities of states. (

A number of files with extension .dx are created if the token FORMAT=3 in the category PLOT. These are used in the plots using Data Explorer.

next up previous contents
Next: Description of the CTRL Up: The STUTTGART TB-LMTO-ASA program. Previous: Plots

O. Jepsen
Thu Oct 12 14:48:45 MESZ 2000