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<TITLE>5 Using PWscf</TITLE>
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<H1><A NAME="SECTION00060000000000000000">
5 Using <TT>PWscf</TT></A>
</H1>

<P>
Code <TT>pw.x</TT> performs various kinds of electronic and ionic structure 
calculations.
We may distinguish the following typical cases of usage for <TT>pw.x</TT>:
2
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<LI><A NAME="tex2html668"
  HREF="node26.html">5.1 Electronic structure calculations</A>
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<LI><A NAME="tex2html669"
  HREF="node26.html#SECTION00061010000000000000">5.1.0.1 Single-point (fixed-ion) SCF calculation</A>
<LI><A NAME="tex2html670"
  HREF="node26.html#SECTION00061020000000000000">5.1.0.2 Band structure calculation</A>
<LI><A NAME="tex2html671"
  HREF="node26.html#SECTION00061030000000000000">5.1.0.3 Noncolinear magnetization, spin-orbit interactions</A>
<LI><A NAME="tex2html672"
  HREF="node26.html#SECTION00061040000000000000">5.1.0.4 DFT+U</A>
<LI><A NAME="tex2html673"
  HREF="node26.html#SECTION00061050000000000000">5.1.0.5 Dispersion Interactions (DFT-D)</A>
<LI><A NAME="tex2html674"
  HREF="node26.html#SECTION00061060000000000000">5.1.0.6 Hartree-Fock and Hybrid functionals</A>
<LI><A NAME="tex2html675"
  HREF="node26.html#SECTION00061070000000000000">5.1.0.7 Dispersion interaction with non-local functional (vdwDF)</A>
<LI><A NAME="tex2html676"
  HREF="node26.html#SECTION00061080000000000000">5.1.0.8 Polarization via Berry Phase</A>
<LI><A NAME="tex2html677"
  HREF="node26.html#SECTION00061090000000000000">5.1.0.9 Finite electric fields</A>
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  HREF="node27.html">5.2 Optimization and dynamics</A>
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<LI><A NAME="tex2html679"
  HREF="node27.html#SECTION00062010000000000000">5.2.0.1 Structural optimization</A>
<LI><A NAME="tex2html680"
  HREF="node27.html#SECTION00062020000000000000">5.2.0.2 Molecular Dynamics</A>
<LI><A NAME="tex2html681"
  HREF="node27.html#SECTION00062030000000000000">5.2.0.3 Free-energy surface calculations</A>
<LI><A NAME="tex2html682"
  HREF="node27.html#SECTION00062040000000000000">5.2.0.4 Variable-cell optimization</A>
<LI><A NAME="tex2html683"
  HREF="node27.html#SECTION00062050000000000000">5.2.0.5 Variable-cell molecular dynamics</A>
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<BR>
<LI><A NAME="tex2html684"
  HREF="node28.html">5.3 Direct interface with <TT>CASINO</TT></A>
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<LI><A NAME="tex2html685"
  HREF="node28.html#SECTION00063010000000000000">5.3.0.1 Practicalities</A>
<LI><A NAME="tex2html686"
  HREF="node28.html#SECTION00063020000000000000">5.3.0.2 How to generate <TT>xwfn.data</TT> files with <TT>PWscf</TT></A>
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2011-10-18
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