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5 How do I plot the band structure?

Use what='scf_bands'. See example02. With this option thermo_pw calls twice pw.x 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. The path can be given as in the pw.x input, but see the user's guide for additional details. A few other parameters 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. The bands can be found in a file called output_band.ps if you do not specify the name of the postscript file in the thermo_pw input. Check also the option what='scf_2d_bands' if you need to plot the surface band structure.



2018-04-03