3 Using PWscf
Keywords: user_guide

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# 3 Using `PWscf`

Input files for `pw.x` 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 sources from the repository.

You may take the tests (in `test-suite/`) and examples (in `PW/examples/`) distributed with QUANTUM ESPRESSO as templates for writing your own input files. You may find input files (typically with names ending with `.in`) either in `test-suite/pw_*/` or in the various `PW/examples/*/results/` subdirectories, after you have run the examples. All examples contain a README file.

Subsections

- 3.1 Input data
- 3.2 Data files
- 3.3 Electronic structure calculations
  - 3.3.0.1 Single-point (fixed-ion) SCF calculation
  - 3.3.0.2 Band structure calculation
  - 3.3.0.3 Noncollinear magnetization, spin-orbit interactions
  - 3.3.0.4 DFT+U
  - 3.3.0.5 Dispersion Interactions (DFT-D)
  - 3.3.0.6 Hartree-Fock and Hybrid functionals
  - 3.3.0.7 Dispersion interaction with non-local functional (vdW-DF)
  - 3.3.0.8 Polarization via Berry Phase
  - 3.3.0.9 Finite electric fields
  - 3.3.0.10 Orbital magnetization
- 3.4 Optimization and dynamics
  - 3.4.0.1 Structural optimization
  - 3.4.0.2 Molecular Dynamics
  - 3.4.0.3 Free-energy surface calculations
  - 3.4.0.4 Variable-cell optimization
  - 3.4.0.5 Variable-cell molecular dynamics
- 3.5 Direct interface with `CASINO`
  - 3.5.0.1 Practicalities
  - 3.5.0.2 How to generate `xwfn.data` files with `PWscf`
- 3.6 Socket interface with i-PI
  - 3.6.0.1 Practicalities
  - 3.6.0.2 How to use the i-PI inteface
  - 3.6.0.3 Advanced i-PI usage