The script paw_opt is a csh-script, which can be found at:
It can be executed with
paw_opt test.1
The output might be redirected to another file (e.g. test.1.echo). As
for paw_run this script does not execute
the job
on the queueing system but only run it interactively.
The jobname MUST have an extension of an integer number (not necessarily
1). So the input file MUST be
called something like test.1.inp or so. The number refers to the individual
run (or stage) in the strategy.
paw_opt implements the strategy of geometry optimization!
It starts with a conv_psi, conv_cont or conv_r run depending on what
is given as directive in the first stage.
It uses paw_run to run this job. Then it automatically creates an input
file with a stage-number incremented by one
and runs the next stage etc.
For the conv_psi and conv_cont run the script
automatically sets the keyword auto_tol to 0.01 to speed up the
convergence.
These steps are necessary to provide a reasonable
psi and cont-charges to allow the nuclei to be propagated. For the con_r
run the
uses the value specified in the original input
(so you can set the convergence threshold for the final optimization to
any value or
live it to the default 0.00001).
If the keyword continuum is "on", a conv_cont run will be performed
after conv_psi, otherwise not.
You can run paw_opt also with a directive of conv_r in the initial
stage. then it runs only one PAW job, but it
expects a rstrt-file to be present.