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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2 Final//EN">
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<TITLE>User's Guide for Quantum-ESPRESSO</TITLE>
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<H1 class="CENTER">
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<BR> <FONT SIZE="+4">User's Guide for
<BR>
Q<SMALL>UANTUM </SMALL>ESPRESSO (v.6.7MaX)
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<UL>
<LI><A ID="tex2html4"
HREF="node1.html">Contents</A>
<LI><A ID="tex2html5"
HREF="node2.html">1 Introduction</A>
<UL>
<LI><A ID="tex2html6"
HREF="node3.html">1.1 People</A>
<LI><A ID="tex2html7"
HREF="node4.html">1.2 Contacts</A>
<LI><A ID="tex2html8"
HREF="node5.html">1.3 Guidelines for posting to the mailing list</A>
<LI><A ID="tex2html9"
HREF="node6.html">1.4 Terms of use</A>
</UL>
<BR>
<LI><A ID="tex2html10"
HREF="node7.html">2 Installation</A>
<UL>
<LI><A ID="tex2html11"
HREF="node8.html">2.1 Download</A>
<LI><A ID="tex2html12"
HREF="node9.html">2.2 Prerequisites</A>
<LI><A ID="tex2html13"
HREF="node10.html">2.3 <TT>configure</TT></A>
<UL>
<LI><A ID="tex2html14"
HREF="node10.html#SECTION00033100000000000000">2.3.1 Manual configuration</A>
</UL>
<LI><A ID="tex2html15"
HREF="node11.html">2.4 Libraries</A>
<UL>
<LI><A ID="tex2html16"
HREF="node11.html#SECTION00034010000000000000">2.4.0.1 BLAS and LAPACK</A>
<LI><A ID="tex2html17"
HREF="node11.html#SECTION00034020000000000000">2.4.0.2 FFT</A>
<LI><A ID="tex2html18"
HREF="node11.html#SECTION00034030000000000000">2.4.0.3 MPI libraries</A>
<LI><A ID="tex2html19"
HREF="node11.html#SECTION00034040000000000000">2.4.0.4 Libraries for accelerators</A>
<LI><A ID="tex2html20"
HREF="node11.html#SECTION00034050000000000000">2.4.0.5 HDF5</A>
<LI><A ID="tex2html21"
HREF="node11.html#SECTION00034060000000000000">2.4.0.6 Other libraries</A>
<LI><A ID="tex2html22"
HREF="node11.html#SECTION00034070000000000000">2.4.0.7 If optimized libraries are not found</A>
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<LI><A ID="tex2html23"
HREF="node12.html">2.5 Libxc library</A>
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<LI><A ID="tex2html24"
HREF="node12.html#SECTION00035100000000000000">2.5.1 Linking in Q<SMALL>UANTUM </SMALL>ESPRESSO</A>
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<LI><A ID="tex2html25"
HREF="node12.html#SECTION00035110000000000000">2.5.1.1 Note for version 5.0.0:</A>
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<LI><A ID="tex2html26"
HREF="node12.html#SECTION00035200000000000000">2.5.2 Usage</A>
<LI><A ID="tex2html27"
HREF="node12.html#SECTION00035300000000000000">2.5.3 Differences between Libxc and internal functionals</A>
<LI><A ID="tex2html28"
HREF="node12.html#SECTION00035400000000000000">2.5.4 Special cases</A>
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<LI><A ID="tex2html29"
HREF="node12.html#SECTION00035410000000000000">2.5.4.1 External parameters.</A>
<LI><A ID="tex2html30"
HREF="node12.html#SECTION00035420000000000000">2.5.4.2 Hybrid functionals.</A>
<LI><A ID="tex2html31"
HREF="node12.html#SECTION00035430000000000000">2.5.4.3 Functionals with partial output.</A>
<LI><A ID="tex2html32"
HREF="node12.html#SECTION00035440000000000000">2.5.4.4 Other functionals.</A>
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<LI><A ID="tex2html33"
HREF="node12.html#SECTION00035500000000000000">2.5.5 XC test</A>
</UL>
<LI><A ID="tex2html34"
HREF="node13.html">2.6 Compilation</A>
<LI><A ID="tex2html35"
HREF="node14.html">2.7 Running tests and examples</A>
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<LI><A ID="tex2html36"
HREF="node14.html#SECTION00037100000000000000">2.7.1 Test-suite</A>
<LI><A ID="tex2html37"
HREF="node14.html#SECTION00037200000000000000">2.7.2 Examples</A>
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<LI><A ID="tex2html38"
HREF="node15.html">2.8 Installation tricks and problems</A>
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<LI><A ID="tex2html39"
HREF="node15.html#SECTION00038100000000000000">2.8.1 All architectures</A>
<LI><A ID="tex2html40"
HREF="node15.html#SECTION00038200000000000000">2.8.2 Linux PC</A>
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<LI><A ID="tex2html41"
HREF="node15.html#SECTION00038210000000000000">2.8.2.1 Linux PCs with gfortran</A>
<LI><A ID="tex2html42"
HREF="node15.html#SECTION00038220000000000000">2.8.2.2 Linux PCs with Intel compiler (ifort)</A>
<LI><A ID="tex2html43"
HREF="node15.html#SECTION00038230000000000000">2.8.2.3 Linux PCs with MKL libraries</A>
<LI><A ID="tex2html44"
HREF="node15.html#SECTION00038240000000000000">2.8.2.4 Linux PCs with AMD processors</A>
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<LI><A ID="tex2html45"
HREF="node15.html#SECTION00038300000000000000">2.8.3 Linux PC clusters with MPI</A>
<LI><A ID="tex2html46"
HREF="node15.html#SECTION00038400000000000000">2.8.4 Microsoft Windows</A>
<LI><A ID="tex2html47"
HREF="node15.html#SECTION00038500000000000000">2.8.5 Mac OS</A>
</UL>
<LI><A ID="tex2html48"
HREF="node16.html">2.9 Cray machines</A>
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<LI><A ID="tex2html49"
HREF="node16.html#SECTION00039100000000000000">2.9.1 Obsolescent architectures</A>
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<LI><A ID="tex2html50"
HREF="node16.html#SECTION00039110000000000000">2.9.1.1 Intel Xeon Phi</A>
<LI><A ID="tex2html51"
HREF="node16.html#SECTION00039120000000000000">2.9.1.2 IBM BlueGene</A>
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<LI><A ID="tex2html52"
HREF="node17.html">3 Parallelism</A>
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<LI><A ID="tex2html53"
HREF="node18.html">3.1 Understanding Parallelism</A>
<LI><A ID="tex2html54"
HREF="node19.html">3.2 Running on parallel machines</A>
<LI><A ID="tex2html55"
HREF="node20.html">3.3 Parallelization levels</A>
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<LI><A ID="tex2html56"
HREF="node20.html#SECTION00043010000000000000">3.3.0.1 About communications</A>
<LI><A ID="tex2html57"
HREF="node20.html#SECTION00043020000000000000">3.3.0.2 Choosing parameters</A>
<LI><A ID="tex2html58"
HREF="node20.html#SECTION00043030000000000000">3.3.0.3 Massively parallel calculations</A>
<LI><A ID="tex2html59"
HREF="node20.html#SECTION00043100000000000000">3.3.1 Understanding parallel I/O</A>
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<LI><A ID="tex2html60"
HREF="node21.html">3.4 Tricks and problems</A>
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<LI><A ID="tex2html61"
HREF="node21.html#SECTION00044010000000000000">3.4.0.1 Trouble with input files</A>
<LI><A ID="tex2html62"
HREF="node21.html#SECTION00044020000000000000">3.4.0.2 Trouble with MKL and MPI parallelization</A>
<LI><A ID="tex2html63"
HREF="node21.html#SECTION00044030000000000000">3.4.0.3 Trouble with compilers and MPI libraries</A>
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<LI><A ID="tex2html64"
HREF="node22.html">About this document ...</A>
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