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1.2 How do I plot the band structure?

Use what='scf_bands'. See example02. With this option THERMO_PW calls pw.x twice, making first a self-consistent calculation with the parameters given in the pw.x input and then a band calculation along a path chosen by THERMO_PW, or along a path given by the user after the INPUT_THERMO namelist. In this case the path is given as in the pw.x input (see the user's guide for additional details). There are a few parameters that you can give in the INPUT_THERMO namelist to control the band plot. The most useful are emin_input and emax_input that allow you to plot the bands in a given energy range. At the end of the run, the figure of the bands is in a file called by default output_band.ps, a name that can be changed in the THERMO_PW input. Check also the option what='scf_2d_bands' to plot the surface band structure.


next up previous contents
Next: 1.3 How do I Up: 1. Howtos Previous: 1.1 How do I   Contents
2024-09-24