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1.4 How can I see the crystal structure?

THERMO_PW is not a crystal structure viewer, but you can use the XCrySDen code, which reads the pw.x input, to see the crystal structure. If you use what='plot_bz', THERMO_PW produces a .xsf file with the input structure that can be read by XCrySDen. This could be useful when you give the space group number and the nonequivalent 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.



2024-09-24