Restart files

Writing restart files

Use calc.write('xyz.gpw') or calc.write('xyz.gpw', mode='all') to include also the wave functions.

You can register an automatic call to the write method, every n’th iteration like this:

calc.attach(calc.write, n, 'xyz.gpw')

or:

calc.attach(calc.write, n, 'xyz.gpw', mode='all')

Reading restart files

The calculation can be read from file like this:

calc = GPAW('xyz.gpw')

or this:

atoms, calc = restart('xyz.gpw')

By adding the option txt=None you can suppress text output when restarting (e.g. when plotting a DOS):

atoms, calc = restart('xyz.gpw', txt=None)