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Main execution script (x_lapw)

The main script, which executes a single program with automatic creation of the respective ``def``-file is called x_lapw or x . You can call it with several switches to provide the proper file definitions in case of semicore, spin-polarized or complex calculations. All options are listed with the help switch

x -h or x_lapw -h

This script can also be run from WIEN in a BOX by using the ``Single Programs'' menu.

USAGE:  x PROGRAMNAME [flags] 

PURPOSE:runs WIEN executables: 
        lcore,dstart,eosfit,init_xspec,hex2rhomb,joint,kgen,kram,lapw0,lapw1,
        lapw2,lapw3,lapw5,lapwso,lorentz,lstart,mini,mixer,nn,optic,optimize,
        rhomb_in5,spaghetti,sumpara,symmetry,tetra,txspec,xspec,elnes,telnes

FLAGS:
-f FILEHEAD ->  FILEHEAD for path of struct   input-files
-t/-T ->        suppress output of running time
-h/-H ->        help
-d    ->        create only the def-file 
-up   ->        runs up-spin
-dn   ->        runs dn-spin
-sc   ->        runs semicore calculation
-c    ->        complex calculation (no inversion symmetry present)
-p    ->        run lapw1/2/so in parallel (needs .machines file)
-it   ->        runs lapw1 with iterative diagonalization
-nohns->        runs lapw1 without HNS
-qtl  ->        calculates QTL in lapw2
-so   ->        runs lapw2 with def-file for spin-orbit calculation
USE: x -h PROGRAMNAME   for valid flags for a specific program

Note: To make use of a scratch file system, you may specify such a filesystem in the environment variable SCRATCH (it may already have been set by your system administrator). However, you have to make sure that there is enough disk-space in the SCRATCH directory to hold your case.vector* and case.help* files.

end:x

begin:init_lapw



2000-04-11