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Description of the CTRL file, Categories and Tokens

 

Examples of CTRL files are shown in Section II.

The control file is the main input file, which can also serve to document a calculation. Data is read from the control file by categories, one category at a time. A category begins with a nonblank character in the first column; it ends with the next occurrence of one. The name of the category is the string that begins the category; e.g. the category `STRUC' begins with `STRUC' and ends before `CLASS'. Data within a category is identified by a token, e.g. NSPIN=. Categories can occur in any order, but only the first category of a given name is used. Apart from a mild exception described later, the order of tokens within a category is also irrelevant. Only the 200 first characters in each line are read and a # works as an end-of-line character. See the documentation in IOLIB for a detailed description of the input procedures.

Several programs modify the CTRL file for instance: lmhart.run inserts MT-radii, lmes.run inserts interstitial spheres, lmctl.run inserts default values for tokens not already specified in the CTRL file, and lmscell.run inserts data from the single cell to the super cell. The latter two changes the sphere radii to space filling spheres if the token SCLWSR=T in category SCALE. Furthermore, if lm.run ran successfully then the new potential parameters, the moments, the Fermi energy and the muffin-tin zero is written in the CTRL file. This means that the BAND file need not be present when running lmbnd.run (previously the Fermi energy was read from this file) and the atomic files need not be present when continuing the iterations (although it is somewhat faster to continue with the atomic files because the potentials are present).

A complete list of categories and an explanation of each token is given below.

Each subsection contains the name of the category and each `subsubsection' contains the name of the token.




next up previous contents
Next: Category HEADER (optional) Up: The STUTTGART TB-LMTO-ASA program. Previous: Data files

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