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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2 Final//EN">
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<TITLE>User's Guide for the PWscf package</TITLE>
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<BR> <FONT SIZE="+4"><TT>PWscf</TT> User's Guide (v.6.6)
<BR><FONT SIZE="+2">(only partially updated)
</FONT></FONT></H1>
<DIV>
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<UL>
<LI><A ID="tex2html5"
HREF="node1.html">Contents</A>
<LI><A ID="tex2html6"
HREF="node2.html">1 Introduction</A>
<UL>
<LI><A ID="tex2html7"
HREF="node3.html">1.1 What can <TT>PWscf</TT> do</A>
<LI><A ID="tex2html8"
HREF="node4.html">1.2 People</A>
<LI><A ID="tex2html9"
HREF="node5.html">1.3 Terms of use</A>
</UL>
<BR>
<LI><A ID="tex2html10"
HREF="node6.html">2 Compilation</A>
<LI><A ID="tex2html11"
HREF="node7.html">3 Using <TT>PWscf</TT></A>
<UL>
<LI><A ID="tex2html12"
HREF="node8.html">3.1 Input data</A>
<LI><A ID="tex2html13"
HREF="node9.html">3.2 Data files</A>
<LI><A ID="tex2html14"
HREF="node10.html">3.3 Electronic structure calculations</A>
<UL>
<LI><A ID="tex2html15"
HREF="node10.html#SECTION00043010000000000000">3.3.0.1 Single-point (fixed-ion) SCF calculation</A>
<LI><A ID="tex2html16"
HREF="node10.html#SECTION00043020000000000000">3.3.0.2 Band structure calculation</A>
<LI><A ID="tex2html17"
HREF="node10.html#SECTION00043030000000000000">3.3.0.3 Noncollinear magnetization, spin-orbit interactions</A>
<LI><A ID="tex2html18"
HREF="node10.html#SECTION00043040000000000000">3.3.0.4 DFT+U</A>
<LI><A ID="tex2html19"
HREF="node10.html#SECTION00043050000000000000">3.3.0.5 Dispersion Interactions (DFT-D)</A>
<LI><A ID="tex2html20"
HREF="node10.html#SECTION00043060000000000000">3.3.0.6 Hartree-Fock and Hybrid functionals</A>
<LI><A ID="tex2html21"
HREF="node10.html#SECTION00043070000000000000">3.3.0.7 Dispersion interaction with non-local functional (vdW-DF)</A>
<LI><A ID="tex2html22"
HREF="node10.html#SECTION00043080000000000000">3.3.0.8 Polarization via Berry Phase</A>
<LI><A ID="tex2html23"
HREF="node10.html#SECTION00043090000000000000">3.3.0.9 Finite electric fields</A>
<LI><A ID="tex2html24"
HREF="node10.html#SECTION000430100000000000000">3.3.0.10 Orbital magnetization</A>
</UL>
<LI><A ID="tex2html25"
HREF="node11.html">3.4 Optimization and dynamics</A>
<UL>
<LI><A ID="tex2html26"
HREF="node11.html#SECTION00044010000000000000">3.4.0.1 Structural optimization</A>
<LI><A ID="tex2html27"
HREF="node11.html#SECTION00044020000000000000">3.4.0.2 Molecular Dynamics</A>
<LI><A ID="tex2html28"
HREF="node11.html#SECTION00044030000000000000">3.4.0.3 Free-energy surface calculations</A>
<LI><A ID="tex2html29"
HREF="node11.html#SECTION00044040000000000000">3.4.0.4 Variable-cell optimization</A>
<LI><A ID="tex2html30"
HREF="node11.html#SECTION00044050000000000000">3.4.0.5 Variable-cell molecular dynamics</A>
</UL>
<LI><A ID="tex2html31"
HREF="node12.html">3.5 Direct interface with <TT>CASINO</TT></A>
<UL>
<LI><A ID="tex2html32"
HREF="node12.html#SECTION00045010000000000000">3.5.0.1 Practicalities</A>
<LI><A ID="tex2html33"
HREF="node12.html#SECTION00045020000000000000">3.5.0.2 How to generate <TT>xwfn.data</TT> files with <TT>PWscf</TT></A>
</UL>
<LI><A ID="tex2html34"
HREF="node13.html">3.6 Socket interface with i-PI</A>
<UL>
<LI><A ID="tex2html35"
HREF="node13.html#SECTION00046010000000000000">3.6.0.1 Practicalities</A>
<LI><A ID="tex2html36"
HREF="node13.html#SECTION00046020000000000000">3.6.0.2 How to use the i-PI inteface</A>
<LI><A ID="tex2html37"
HREF="node13.html#SECTION00046030000000000000">3.6.0.3 Advanced i-PI usage</A>
</UL>
</UL>
<BR>
<LI><A ID="tex2html38"
HREF="node14.html">4 Performances</A>
<UL>
<LI><A ID="tex2html39"
HREF="node15.html">4.1 Execution time</A>
<LI><A ID="tex2html40"
HREF="node16.html">4.2 Memory requirements</A>
<LI><A ID="tex2html41"
HREF="node17.html">4.3 File space requirements</A>
<LI><A ID="tex2html42"
HREF="node18.html">4.4 Parallelization issues</A>
<LI><A ID="tex2html43"
HREF="node19.html">4.5 Understanding the time report</A>
<UL>
<LI><A ID="tex2html44"
HREF="node19.html#SECTION00055100000000000000">4.5.1 Serial execution</A>
<LI><A ID="tex2html45"
HREF="node19.html#SECTION00055200000000000000">4.5.2 Parallel execution</A>
<UL>
<LI><A ID="tex2html46"
HREF="node19.html#SECTION00055210000000000000">4.5.2.1 Quick estimate of parallelization parameters</A>
<LI><A ID="tex2html47"
HREF="node19.html#SECTION00055220000000000000">4.5.2.2 Typical symptoms of bad/inadequate parallelization</A>
</UL>
</UL>
<LI><A ID="tex2html48"
HREF="node20.html">4.6 Restarting</A>
<UL>
<LI><A ID="tex2html49"
HREF="node20.html#SECTION00056100000000000000">4.6.1 Signal trapping (experimental!)</A>
</UL>
</UL>
<BR>
<LI><A ID="tex2html50"
HREF="node21.html">5 Troubleshooting</A>
<UL>
<LI><A ID="tex2html51"
HREF="node21.html#SECTION00060010000000000000">5.0.0.1 pw.x says 'error while loading shared libraries' or
'cannot open shared object file' and does not start</A>
<LI><A ID="tex2html52"
HREF="node21.html#SECTION00060020000000000000">5.0.0.2 errors in examples with parallel execution</A>
<LI><A ID="tex2html53"
HREF="node21.html#SECTION00060030000000000000">5.0.0.3 pw.x prints the first few lines and then nothing happens
(parallel execution)</A>
<LI><A ID="tex2html54"
HREF="node21.html#SECTION00060040000000000000">5.0.0.4 pw.x stops with error while reading data</A>
<LI><A ID="tex2html55"
HREF="node21.html#SECTION00060050000000000000">5.0.0.5 pw.x mumbles something like <EM>cannot recover</EM> or
<EM>error reading recover file</EM></A>
<LI><A ID="tex2html56"
HREF="node21.html#SECTION00060060000000000000">5.0.0.6 pw.x stops with <EM>inconsistent DFT</EM> error</A>
<LI><A ID="tex2html57"
HREF="node21.html#SECTION00060070000000000000">5.0.0.7 pw.x stops with error in cdiaghg or rdiaghg</A>
<LI><A ID="tex2html58"
HREF="node21.html#SECTION00060080000000000000">5.0.0.8 pw.x crashes with no error message at all</A>
<LI><A ID="tex2html59"
HREF="node21.html#SECTION00060090000000000000">5.0.0.9 pw.x crashes with <EM>segmentation fault</EM> or similarly
obscure messages</A>
<LI><A ID="tex2html60"
HREF="node21.html#SECTION000600100000000000000">5.0.0.10 pw.x works for simple systems, but not for large systems
or whenever more RAM is needed</A>
<LI><A ID="tex2html61"
HREF="node21.html#SECTION000600110000000000000">5.0.0.11 pw.x crashes with <EM>error in davcio</EM></A>
<LI><A ID="tex2html62"
HREF="node21.html#SECTION000600120000000000000">5.0.0.12 pw.x crashes in parallel execution with an obscure message
related to MPI errors</A>
<LI><A ID="tex2html63"
HREF="node21.html#SECTION000600130000000000000">5.0.0.13 pw.x stops with error message <EM>the system is metallic,
specify occupations</EM></A>
<LI><A ID="tex2html64"
HREF="node21.html#SECTION000600140000000000000">5.0.0.14 pw.x stops with <EM>internal error: cannot bracket Ef</EM></A>
<LI><A ID="tex2html65"
HREF="node21.html#SECTION000600150000000000000">5.0.0.15 pw.x yields <EM>internal error: cannot bracket Ef</EM> message
but does not stop</A>
<LI><A ID="tex2html66"
HREF="node21.html#SECTION000600160000000000000">5.0.0.16 pw.x runs but nothing happens</A>
<LI><A ID="tex2html67"
HREF="node21.html#SECTION000600170000000000000">5.0.0.17 pw.x yields weird results</A>
<LI><A ID="tex2html68"
HREF="node21.html#SECTION000600180000000000000">5.0.0.18 FFT grid is machine-dependent</A>
<LI><A ID="tex2html69"
HREF="node21.html#SECTION000600190000000000000">5.0.0.19 pw.x does not find all the symmetries you expected</A>
<LI><A ID="tex2html70"
HREF="node21.html#SECTION000600200000000000000">5.0.0.20 <EM>Warning: symmetry operation # N not allowed</EM></A>
<LI><A ID="tex2html71"
HREF="node21.html#SECTION000600210000000000000">5.0.0.21 Self-consistency is slow or does not converge at all</A>
<LI><A ID="tex2html72"
HREF="node21.html#SECTION000600220000000000000">5.0.0.22 I do not get the same results in different machines!</A>
<LI><A ID="tex2html73"
HREF="node21.html#SECTION000600230000000000000">5.0.0.23 Execution time is time-dependent!</A>
<LI><A ID="tex2html74"
HREF="node21.html#SECTION000600240000000000000">5.0.0.24 <EM>Warning : N eigenvectors not converged</EM></A>
<LI><A ID="tex2html75"
HREF="node21.html#SECTION000600250000000000000">5.0.0.25 <EM>Warning : negative or imaginary charge...</EM>, or
<EM>...core charge ...</EM>, or <EM>npt with rhoup< 0...</EM> or <EM>rho dw< 0...</EM></A>
<LI><A ID="tex2html76"
HREF="node21.html#SECTION000600260000000000000">5.0.0.26 Structural optimization is slow or does not converge or ends
with a mysterious bfgs error</A>
<LI><A ID="tex2html77"
HREF="node21.html#SECTION000600270000000000000">5.0.0.27 pw.x stops during variable-cell optimization in
checkallsym with <EM>non orthogonal operation</EM> error</A>
<LI><A ID="tex2html78"
HREF="node22.html">5.1 Compilation problems with <TT>PLUMED</TT></A>
<UL>
<LI><A ID="tex2html79"
HREF="node22.html#SECTION00061010000000000000">5.1.0.1 xlc compiler</A>
<LI><A ID="tex2html80"
HREF="node22.html#SECTION00061020000000000000">5.1.0.2 Calling C from fortran</A>
</UL>
</UL>
<BR>
<LI><A ID="tex2html81"
HREF="node23.html">About this document ...</A>
</UL>
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