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<H1><A NAME="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 SVN sources.
<P>
You may take the tests and examples distributed
with Q<SMALL>UANTUM </SMALL>ESPRESSO as templates for writing your own input files.
In the following, whenever we mention "Example N", we refer to those.
Input files are those in the <TT>results/</TT> subdirectories, with names ending
with <TT>.in</TT>
(they will appear after you have run the examples).
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<A NAME="CHILD_LINKS"><STRONG>Subsections</STRONG></A>
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<LI><A NAME="tex2html181"
HREF="node8.html">3.1 Input data</A>
<LI><A NAME="tex2html182"
HREF="node9.html">3.2 Data files</A>
<LI><A NAME="tex2html183"
HREF="node10.html">3.3 Electronic structure calculations</A>
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<LI><A NAME="tex2html184"
HREF="node10.html#SECTION00043010000000000000">3.3.0.1 Single-point (fixed-ion) SCF calculation</A>
<LI><A NAME="tex2html185"
HREF="node10.html#SECTION00043020000000000000">3.3.0.2 Band structure calculation</A>
<LI><A NAME="tex2html186"
HREF="node10.html#SECTION00043030000000000000">3.3.0.3 Noncollinear magnetization, spin-orbit interactions</A>
<LI><A NAME="tex2html187"
HREF="node10.html#SECTION00043040000000000000">3.3.0.4 DFT+U</A>
<LI><A NAME="tex2html188"
HREF="node10.html#SECTION00043050000000000000">3.3.0.5 Dispersion Interactions (DFT-D)</A>
<LI><A NAME="tex2html189"
HREF="node10.html#SECTION00043060000000000000">3.3.0.6 Hartree-Fock and Hybrid functionals</A>
<LI><A NAME="tex2html190"
HREF="node10.html#SECTION00043070000000000000">3.3.0.7 Dispersion interaction with non-local functional (vdwDF)</A>
<LI><A NAME="tex2html191"
HREF="node10.html#SECTION00043080000000000000">3.3.0.8 Polarization via Berry Phase</A>
<LI><A NAME="tex2html192"
HREF="node10.html#SECTION00043090000000000000">3.3.0.9 Finite electric fields</A>
<LI><A NAME="tex2html193"
HREF="node10.html#SECTION000430100000000000000">3.3.0.10 Orbital magnetization</A>
</UL>
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<LI><A NAME="tex2html194"
HREF="node11.html">3.4 Optimization and dynamics</A>
<UL>
<LI><A NAME="tex2html195"
HREF="node11.html#SECTION00044010000000000000">3.4.0.1 Structural optimization</A>
<LI><A NAME="tex2html196"
HREF="node11.html#SECTION00044020000000000000">3.4.0.2 Molecular Dynamics</A>
<LI><A NAME="tex2html197"
HREF="node11.html#SECTION00044030000000000000">3.4.0.3 Free-energy surface calculations</A>
<LI><A NAME="tex2html198"
HREF="node11.html#SECTION00044040000000000000">3.4.0.4 Variable-cell optimization</A>
<LI><A NAME="tex2html199"
HREF="node11.html#SECTION00044050000000000000">3.4.0.5 Variable-cell molecular dynamics</A>
</UL>
<BR>
<LI><A NAME="tex2html200"
HREF="node12.html">3.5 Direct interface with <TT>CASINO</TT></A>
<UL>
<LI><A NAME="tex2html201"
HREF="node12.html#SECTION00045010000000000000">3.5.0.1 Practicalities</A>
<LI><A NAME="tex2html202"
HREF="node12.html#SECTION00045020000000000000">3.5.0.2 How to generate <TT>xwfn.data</TT> files with <TT>PWscf</TT></A>
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<ADDRESS>
paolo giannozzi
2014-05-28
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