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1.1 How do I make a self-consistent calculation?

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.