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Job control for initialization (init_lapw)

In order to start a new calculation, one should make a new subdirectory and run all calculations from there. At the beginning one must provide two files (see 3), namely case.struct (see 4.3) and case.inst (see 6.2.3), then one runs a series of programs using init_lapw. This script is described in detail in the example hcp Sc (see 3). You can get help with switch -h. All actions of this script are logged in short in :log and in detail in the file case.dayfile, which also gives you a ``restart'' possibility when problems occurred. In order to run init_lapw from a specific point on, specify -s PROGRAM.

To use the ``Struct-Generator'' from WIEN in a BOX to modify the case.struct file, set the environment variable USE_WIEN in you  /.cshrc file. end:init_lapw

begin:run_lapw



2000-04-11