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4 Using QUANTUM ESPRESSO

Input files for PWscf codes may be either written by hand or produced via the PWgui graphical interface by Anton Kokalj, included in the QUANTUM ESPRESSO distribution. See PWgui-x.y.z/INSTALL (where x.y.z is the version number) for more info on PWgui, or GUI/README if you are using CVS sources.

You may take the examples distributed with QUANTUM ESPRESSO as templates for writing your own input files: see Sec.2.6. In the following, whenever we mention "Example N", we refer to those. Input files are those in the results/ subdirectories, with names ending with .in (they will appear after you have run the examples).

Note about XC: the type of XC used in the calculation is read from PP files. All PPs must have been generated using the same XC. You can override this choice by setting input variable input_dft (see list of allowed values in Modules/funct.f90).



Subsections

Paolo Giannozzi 2010-05-07