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7 How can I see the crystal structure?

thermo_pw is not a crystal structure viewer, but you can use a code such as XCrySDen that is able to read the pw.x input and see the crystal structure. If you use what='plot_bz', thermo_pw produces a .xsf file that contains the structure given in input and can be read directly by XCrySDen. This could be useful if you have the space group and the inequivalents atomic positions. The generated .xsf file contains all the symmetry equivalent atomic positions. For the same purpose you could also use the output of pw.x.



2018-04-03