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7 How can I see the crystal structure?

thermo_pw is not a crystal structure viewer, but you can use the code XCrySDen that reads the pw.x input to 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 when you give the space group number and the nonequivalents atomic positions since this input is presently not readable by XCrySDen. The generated .xsf file contains all the symmetry equivalent atomic positions. For the same purpose you could also use the output of pw.x.



2020-08-13