next up previous contents
Next: Running programs in parallel Up: Structure optimization Previous: Lattice parameters (Volume or

   
Minimization of internal parameters (min_lapw)

Most of the more complicated structures have free internal structural parameters, which can either be taken from experiment or optimized using the calculated forces on the nuclei. The shell script min_lapw is provided which, together with the program mini, automatically determines the equillibrium position of all individual atoms (obeying the symmetry constraints of a certain space group). You can get help on its usage with:
min -h or min_lapw -h

PROGRAM:        min

USAGE:          min [OPTIONS]

OPTIONS:
-j JOB ->       job-file JOB (run_lapw -I -fc 1.)
-m ->           extract force-input and execute mini (without JOB) and exit
-mo ->          like -m but without copying of case.tmpM1 to case.tmpM
-h/-H ->        help
-NI/-I ->       without/with initialization of input-files 
-i NUMBER ->    max. NUMBER (50) of structure changes
-s NUMBER ->    save_lapw after NUMBER of structure changes

CONTROL FILES:
.minstop        stop after next structure change
end:min

begin:parallel



2000-04-11