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<TITLE>User's Guide for Quantum-ESPRESSO</TITLE>
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<H1 ALIGN="CENTER">
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<BR>  <FONT SIZE="+4">User's Guide for Q<SMALL>UANTUM </SMALL>ESPRESSO </FONT>
<P></P>
<FONT SIZE="+4">  <FONT SIZE="+2">(version 5.0.2)
</FONT></FONT></H1>
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<LI><A NAME="tex2html6"
  HREF="node1.html">Contents</A>
<LI><A NAME="tex2html7"
  HREF="node2.html">1 Introduction</A>
<UL>
<LI><A NAME="tex2html8"
  HREF="node3.html">1.1 People</A>
<LI><A NAME="tex2html9"
  HREF="node4.html">1.2 Contacts</A>
<LI><A NAME="tex2html10"
  HREF="node5.html">1.3 Guidelines for posting to the mailing list</A>
<LI><A NAME="tex2html11"
  HREF="node6.html">1.4 Terms of use</A>
</UL>
<BR>
<LI><A NAME="tex2html12"
  HREF="node7.html">2 Installation</A>
<UL>
<LI><A NAME="tex2html13"
  HREF="node8.html">2.1 Download</A>
<LI><A NAME="tex2html14"
  HREF="node9.html">2.2 Prerequisites</A>
<LI><A NAME="tex2html15"
  HREF="node10.html">2.3 <TT>configure</TT></A>
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<LI><A NAME="tex2html16"
  HREF="node10.html#SECTION00033100000000000000">2.3.1 Manual configuration</A>
</UL>
<LI><A NAME="tex2html17"
  HREF="node11.html">2.4 Libraries</A>
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<LI><A NAME="tex2html18"
  HREF="node11.html#SECTION00034010000000000000">2.4.0.1 BLAS and LAPACK</A>
<LI><A NAME="tex2html19"
  HREF="node11.html#SECTION00034020000000000000">2.4.0.2 FFT</A>
<LI><A NAME="tex2html20"
  HREF="node11.html#SECTION00034030000000000000">2.4.0.3 MPI libraries</A>
<LI><A NAME="tex2html21"
  HREF="node11.html#SECTION00034040000000000000">2.4.0.4 Other libraries</A>
<LI><A NAME="tex2html22"
  HREF="node11.html#SECTION00034050000000000000">2.4.0.5 If optimized libraries are not found</A>
</UL>
<LI><A NAME="tex2html23"
  HREF="node12.html">2.5 Compilation</A>
<LI><A NAME="tex2html24"
  HREF="node13.html">2.6 Running tests and examples</A>
<LI><A NAME="tex2html25"
  HREF="node14.html">2.7 Installation tricks and problems</A>
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<LI><A NAME="tex2html26"
  HREF="node14.html#SECTION00037100000000000000">2.7.1 All architectures</A>
<LI><A NAME="tex2html27"
  HREF="node14.html#SECTION00037200000000000000">2.7.2 Cray XE and XT machines</A>
<LI><A NAME="tex2html28"
  HREF="node14.html#SECTION00037300000000000000">2.7.3 IBM AIX</A>
<LI><A NAME="tex2html29"
  HREF="node14.html#SECTION00037400000000000000">2.7.4 IBM BlueGene</A>
<LI><A NAME="tex2html30"
  HREF="node14.html#SECTION00037500000000000000">2.7.5 Linux PC</A>
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<LI><A NAME="tex2html31"
  HREF="node14.html#SECTION00037510000000000000">2.7.5.1 Linux PCs with Portland compiler (pgf90)</A>
<LI><A NAME="tex2html32"
  HREF="node14.html#SECTION00037520000000000000">2.7.5.2 Linux PCs with Pathscale compiler</A>
<LI><A NAME="tex2html33"
  HREF="node14.html#SECTION00037530000000000000">2.7.5.3 Linux PCs with gfortran</A>
<LI><A NAME="tex2html34"
  HREF="node14.html#SECTION00037540000000000000">2.7.5.4 Linux PCs with g95</A>
<LI><A NAME="tex2html35"
  HREF="node14.html#SECTION00037550000000000000">2.7.5.5 Linux PCs with Sun Studio compiler</A>
<LI><A NAME="tex2html36"
  HREF="node14.html#SECTION00037560000000000000">2.7.5.6 Linux PCs with AMD Open64 suite</A>
<LI><A NAME="tex2html37"
  HREF="node14.html#SECTION00037570000000000000">2.7.5.7 Linux PCs with Intel compiler (ifort)</A>
<LI><A NAME="tex2html38"
  HREF="node14.html#SECTION00037580000000000000">2.7.5.8 Linux PCs with MKL libraries</A>
<LI><A NAME="tex2html39"
  HREF="node14.html#SECTION00037590000000000000">2.7.5.9 Linux PCs with ACML libraries</A>
</UL>
<LI><A NAME="tex2html40"
  HREF="node14.html#SECTION00037600000000000000">2.7.6 Linux PC clusters with MPI</A>
<LI><A NAME="tex2html41"
  HREF="node14.html#SECTION00037700000000000000">2.7.7 Intel Mac OS X</A>
<UL>
<LI><A NAME="tex2html42"
  HREF="node14.html#SECTION00037710000000000000">2.7.7.1 Intel Mac OS X with ifort</A>
<LI><A NAME="tex2html43"
  HREF="node14.html#SECTION00037720000000000000">2.7.7.2 Intel Mac OS X 10.4 with g95 and gfortran</A>
<LI><A NAME="tex2html44"
  HREF="node14.html#SECTION00037730000000000000">2.7.7.3 Detailed installation instructions for Mac OS X 10.6</A>
<LI><A NAME="tex2html45"
  HREF="node14.html#SECTION00037740000000000000">2.7.7.4 Compilation with GNU compilers</A>
<LI><A NAME="tex2html46"
  HREF="node14.html#SECTION00037750000000000000">2.7.7.5 Compilation with Intel compilers</A>
</UL>
</UL>
</UL>
<BR>
<LI><A NAME="tex2html47"
  HREF="node15.html">3 Parallelism</A>
<UL>
<LI><A NAME="tex2html48"
  HREF="node16.html">3.1 Understanding Parallelism</A>
<LI><A NAME="tex2html49"
  HREF="node17.html">3.2 Running on parallel machines</A>
<LI><A NAME="tex2html50"
  HREF="node18.html">3.3 Parallelization levels</A>
<UL>
<LI><A NAME="tex2html51"
  HREF="node18.html#SECTION00043010000000000000">3.3.0.1 About communications</A>
<LI><A NAME="tex2html52"
  HREF="node18.html#SECTION00043020000000000000">3.3.0.2 Choosing parameters</A>
<LI><A NAME="tex2html53"
  HREF="node18.html#SECTION00043030000000000000">3.3.0.3 Massively parallel calculations</A>
<LI><A NAME="tex2html54"
  HREF="node18.html#SECTION00043100000000000000">3.3.1 Understanding parallel I/O</A>
</UL>
<LI><A NAME="tex2html55"
  HREF="node19.html">3.4 Tricks and problems</A>
<UL>
<LI><A NAME="tex2html56"
  HREF="node19.html#SECTION00044010000000000000">3.4.0.1 Trouble with input files</A>
<LI><A NAME="tex2html57"
  HREF="node19.html#SECTION00044020000000000000">3.4.0.2 Trouble with MKL and MPI parallelization</A>
<LI><A NAME="tex2html58"
  HREF="node19.html#SECTION00044030000000000000">3.4.0.3 Trouble with compilers and MPI libraries</A>
</UL>
</UL>
<BR>
<LI><A NAME="tex2html59"
  HREF="node20.html">About this document ...</A>
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2013-12-16
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quantum-espresso-data 5.0.2-5build1 / usr / share / doc / quantum-espresso / html / index.html
