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<B> Next:</B> <A
HREF="node2.html">1 Introduction</A>
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Contents</A>
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<LI><A ID="tex2html82"
HREF="node2.html">1 Introduction</A>
<UL>
<LI><A ID="tex2html83"
HREF="node3.html">1.1 What can PWscf do</A>
<LI><A ID="tex2html84"
HREF="node4.html">1.2 People</A>
<LI><A ID="tex2html85"
HREF="node5.html">1.3 Terms of use</A>
</UL>
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<LI><A ID="tex2html86"
HREF="node6.html">2 Compilation</A>
<LI><A ID="tex2html87"
HREF="node7.html">3 Using PWscf</A>
<UL>
<LI><A ID="tex2html88"
HREF="node8.html">3.1 Input data</A>
<LI><A ID="tex2html89"
HREF="node9.html">3.2 Data files</A>
<LI><A ID="tex2html90"
HREF="node10.html">3.3 Electronic structure calculations</A>
<LI><A ID="tex2html91"
HREF="node11.html">3.4 Optimization and dynamics</A>
<LI><A ID="tex2html92"
HREF="node12.html">3.5 Direct interface with CASINO</A>
<LI><A ID="tex2html93"
HREF="node13.html">3.6 Socket interface with i-PI</A>
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<LI><A ID="tex2html94"
HREF="node14.html">4 Performances</A>
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<LI><A ID="tex2html95"
HREF="node15.html">4.1 Execution time</A>
<LI><A ID="tex2html96"
HREF="node16.html">4.2 Memory requirements</A>
<LI><A ID="tex2html97"
HREF="node17.html">4.3 File space requirements</A>
<LI><A ID="tex2html98"
HREF="node18.html">4.4 Parallelization issues</A>
<LI><A ID="tex2html99"
HREF="node19.html">4.5 Understanding the time report</A>
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<LI><A ID="tex2html100"
HREF="node19.html#SECTION00055100000000000000">4.5.1 Serial execution</A>
<LI><A ID="tex2html101"
HREF="node19.html#SECTION00055200000000000000">4.5.2 Parallel execution</A>
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<LI><A ID="tex2html102"
HREF="node20.html">4.6 Restarting</A>
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<LI><A ID="tex2html103"
HREF="node20.html#SECTION00056100000000000000">4.6.1 Signal trapping (experimental!)</A>
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<LI><A ID="tex2html104"
HREF="node21.html">5 Troubleshooting</A>
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<LI><A ID="tex2html105"
HREF="node22.html">5.1 Compilation problems with PLUMED</A>
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<LI><A ID="tex2html106"
HREF="node23.html">About this document ...</A>
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