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1.10 How do I calculate the atomic B-factor of a solid?

Use what='scf_disp' as in example04 and add the flag with_eigen=.TRUE.. These quantities are calculated after the phonon dispersions for the default temperature range ( 1 K - 800 K) or for the range given in the THERMO_PW input. The figure of these quantities is in the file output_therm.g1_dw.ps. Note that they are calculated at the geometry given in the input of pw.x.



2024-09-24