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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