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Use `what='scf'`. See `example01`. The calculation is
equivalent to a call to `pw.x` and is controlled by
its input. In particular in the input of `pw.x` you can choose
a single self-consistent calculation using `calculation='scf'`,
an atomic relaxation using `calculation='relax'`, or a cell relaxation
using `calculation='vc-relax'`.
The use of `calculation='nscf'` and `calculation`
`='bands'` is
not supported by THERMO_PW and could give unpredictable results.
There is no advantage to use THERMO_PW to do a molecular dynamic
calculation.

2024-02-14