19.08.2015 Views

HANDS­ON TUTORIAL ON THE QUANTUM­ESPRESSO PACKAGE

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Exercise 6: Si charge (using PWgui)• from SCF calculation of Si bulk to visualization of its chargedensity with xcrysden. Use pwgui to construct appropriateinput files and run the necessary calculations:– SCF calculation: use pw.x program– post­processing: use pp.x program (select the “chargedensity”,and transform the charge­density to XSF format,suitable for xcrysden)– visualize the calculated charge density stored in file.xsfwith xcrysden

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