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