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<TITLE>3 Using PWscf</TITLE>
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<H1><A ID="SECTION00040000000000000000">
3 Using <TT>PWscf</TT></A>
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<P>
Input files for <TT>pw.x</TT> may be either written by hand
or produced via the <TT>PWgui</TT> graphical interface by Anton Kokalj,
included in the Q<SMALL>UANTUM </SMALL>ESPRESSO distribution. See <TT>PWgui-x.y.z/INSTALL</TT>
(where x.y.z is the version number) for more info on <TT>PWgui</TT>,
or <TT>GUI/README</TT> if you are using sources from the repository.
<P>
You may take the tests (in <TT>test-suite/</TT>) and examples
(in <TT>PW/examples/</TT>) distributed with Q<SMALL>UANTUM </SMALL>ESPRESSO as templates for
writing your own input files. You may find input files (typically
with names ending with <TT>.in</TT>) either in <TT>test-suite/pw_*/</TT>
or in the various <TT>PW/examples/*/results/</TT> subdirectories,
after you have run the examples. All examples contain a README file.
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<A ID="CHILD_LINKS"><STRONG>Subsections</STRONG></A>
<UL>
<LI><A ID="tex2html122"
HREF="node8.html">3.1 Input data</A>
<LI><A ID="tex2html123"
HREF="node9.html">3.2 Data files</A>
<LI><A ID="tex2html124"
HREF="node10.html">3.3 Electronic structure calculations</A>
<UL>
<LI><A ID="tex2html125"
HREF="node10.html#SECTION00043010000000000000">3.3.0.1 Single-point (fixed-ion) SCF calculation</A>
<LI><A ID="tex2html126"
HREF="node10.html#SECTION00043020000000000000">3.3.0.2 Band structure calculation</A>
<LI><A ID="tex2html127"
HREF="node10.html#SECTION00043030000000000000">3.3.0.3 Noncollinear magnetization, spin-orbit interactions</A>
<LI><A ID="tex2html128"
HREF="node10.html#SECTION00043040000000000000">3.3.0.4 DFT+U</A>
<LI><A ID="tex2html129"
HREF="node10.html#SECTION00043050000000000000">3.3.0.5 Dispersion Interactions (DFT-D)</A>
<LI><A ID="tex2html130"
HREF="node10.html#SECTION00043060000000000000">3.3.0.6 Hartree-Fock and Hybrid functionals</A>
<LI><A ID="tex2html131"
HREF="node10.html#SECTION00043070000000000000">3.3.0.7 Dispersion interaction with non-local functional (vdW-DF)</A>
<LI><A ID="tex2html132"
HREF="node10.html#SECTION00043080000000000000">3.3.0.8 Polarization via Berry Phase</A>
<LI><A ID="tex2html133"
HREF="node10.html#SECTION00043090000000000000">3.3.0.9 Finite electric fields</A>
<LI><A ID="tex2html134"
HREF="node10.html#SECTION000430100000000000000">3.3.0.10 Orbital magnetization</A>
</UL>
<BR>
<LI><A ID="tex2html135"
HREF="node11.html">3.4 Optimization and dynamics</A>
<UL>
<LI><A ID="tex2html136"
HREF="node11.html#SECTION00044010000000000000">3.4.0.1 Structural optimization</A>
<LI><A ID="tex2html137"
HREF="node11.html#SECTION00044020000000000000">3.4.0.2 Molecular Dynamics</A>
<LI><A ID="tex2html138"
HREF="node11.html#SECTION00044030000000000000">3.4.0.3 Free-energy surface calculations</A>
<LI><A ID="tex2html139"
HREF="node11.html#SECTION00044040000000000000">3.4.0.4 Variable-cell optimization</A>
<LI><A ID="tex2html140"
HREF="node11.html#SECTION00044050000000000000">3.4.0.5 Variable-cell molecular dynamics</A>
</UL>
<BR>
<LI><A ID="tex2html141"
HREF="node12.html">3.5 Direct interface with <TT>CASINO</TT></A>
<UL>
<LI><A ID="tex2html142"
HREF="node12.html#SECTION00045010000000000000">3.5.0.1 Practicalities</A>
<LI><A ID="tex2html143"
HREF="node12.html#SECTION00045020000000000000">3.5.0.2 How to generate <TT>xwfn.data</TT> files with <TT>PWscf</TT></A>
</UL>
<BR>
<LI><A ID="tex2html144"
HREF="node13.html">3.6 Socket interface with i-PI</A>
<UL>
<LI><A ID="tex2html145"
HREF="node13.html#SECTION00046010000000000000">3.6.0.1 Practicalities</A>
<LI><A ID="tex2html146"
HREF="node13.html#SECTION00046020000000000000">3.6.0.2 How to use the i-PI inteface</A>
<LI><A ID="tex2html147"
HREF="node13.html#SECTION00046030000000000000">3.6.0.3 Advanced i-PI usage</A>
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