PAW on the Cobalt-Cluster

The Conversion Scripts

The two conversion scripts make_cntl and make_strc are nawk-scripts which just convert the <>.inp file
into corresponding <>.cntl and <>.strc files as they are understood bei PAW. Both read the input file and print the
output to the standard output, which means this output has to be redirected into a file.

make_strc test.inp > test.strc
make_cntl test.inp > test.cntl

They parse not all info in the input file but only that, which is relevant for them. They contain a lot of
"know how" to set all the switches right and supply a lot of reasonable default settings. But it is always a good
idea to have a look at the cntl/strc file produced.

All information on the format and meaning of all the keywords is found in the corresponding keyword reference.

make_strc

The strc file contains all info on

coordinates
lattice
electrostatic decoupling of the periodic images
continuum information
atom specific information (e.g. projector files, masses etc.)
constraints

In order to create the <>.strc file from the <>.inp file an additional file called paw.atomparams must be present.
It contains a database for all elements with masses and projectorfiles etc.
The "master" file can be found at:
~program/paw/scripts/paw.atomparams
It must be copied to the current directory (and can be modified there, if necessary) to run make_strc.
(The runscripts do this automatically: in case they don't find the file they copy the master file but they won't
overwrite a user modified paw.atomparams if it is already present).

The <>.strc file must be generated only once ( as long as masses or constraints etc. do not change).
As soon as a restart file is read by PAW it takes the atompositions from there and the coordinates in the
<>.strc file (and therefore in the <>.inp file) are no longer relevant.

make_cntl

The <>.cntl file determines the type of the run. There can be up to 4 systems which will be propagated in time:

Wavefunctions (psi)
Nuclei (r)
Continuum charges (cont)
MM-atoms (mm)

Each system can have different friction, settings, thermostats etc.
Most of these settings are handeled by make_cntl in a "semi-intelligent" way according to the general
directive set for this run. The directive keyword has to be present in any <>.inp file and can have the following
values:

conv_psi
conv_cont
conv_r
warmup
equil
sample

The first three settings determine optimization runs, the last three are dynamics runs.
All the switches and thermostats and friction settings are basically derived from the directive given.

Rochus Schmid (30. 11. 98)