mirror of https://gitlab.com/QEF/q-e.git
Some more files moved to their final locations
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8481 c92efa57-630b-4861-b058-cf58834340f0
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LATEX = pdflatex
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LATEX2HTML = latex2html
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PDFS = constraints_HOWTO.pdf developer_man.pdf eps_man.pdf user_guide.pdf plumed_quick_ref.pdf
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PDFS = constraints_HOWTO.pdf developer_man.pdf user_guide.pdf plumed_quick_ref.pdf
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AUXS = $(PDFS:.pdf=.aux)
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LOGS = $(PDFS:.pdf=.log)
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OUTS = $(PDFS:.pdf=.out)
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42
Doc/README
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Doc/README
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Available documentation for the Quantum ESPRESSO package in Doc/
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(additional documentation is available from the QE wiki:
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http://www.quantum-espresso.org/wiki/index.php/Main_Page)
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This directory contains the general Quantum ESPRESSO documentation.
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Package-specific documentation is available in the Doc/ subdirectories
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of each pakacge, or on the web site http://www.quantum-espresso.org
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The following files are always present in the CVS repository:
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The following files are always present in the repository:
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release-notes What is new in the current release + list of fixed bugs
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(only those found in some official release)
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user-guide.tex User guide
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developer-man.tex Developers' manual
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INPUT_Gamma Documentation of input data for the specialized phonon code
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(Gamma-only and q=0 phonons only) phcg.x
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INPUT_WFDD Input data doc for dynamics with Wannier functions (cp.x)
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INPUT_XSPECTRA Input data doc for X-ray adsorption spectra (xspectra.x)
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eps_man.tex Documentation for code epsilon.x, performing
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dielectric function calculation with RPA
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plumed_quick_ref.tex
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An introduction to the usage of PLUMED with QE
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README.AUTOPILOT Notes on the "autopilot" feature, by Targacept, Inc.
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nomefile.upf Naming convention for UPF pseudopotentials
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The UPF format is described in the Quantum ESPRESSO wiki,
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in page "Unified_pseudopotential_format"
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constraints_HOWTO.tex
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Documentation for constraints
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ChangeLog.old ChangeLog for the Quantum-ESPRESSO suite after aug. 2004
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NO LONGER UPDATED - see below for the updated version
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NO LONGER UPDATED
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ChangeLog.pw ChangeLog before aug 2004 for PWscf
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ChangeLog.cp ChangeLog before aug 2004 for CP
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@ -33,28 +23,6 @@ user-guide.pdf User guide, printable version
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developer-man.pdf Developers' manual, printable version
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plumed_quick_ref.pdf
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The following files are present in the released version (obtained
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from the "helpdoc" utility: go into the ../doc-def/ directory, type
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"make all". Note that "tcl", "tcllib", "xsltproc" are needed)
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INPUT_*.txt,html Description of input parameters (text and html) for:
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CP Car-Parrinello molecular dynamics code (cp.x)
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CPPP Car-Parrinello postprocessing (cppp.x)
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PW PWscf self-consistent code (pw.x)
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NEB Nudged Elastic Band (NEB) code (neb.x)
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PP Postprocessing code (pp.x)
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BANDS Band reordering and plotting utility (bands.x)
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PROJWFC Projection over atomic wfcs (projwave.x)
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DOS Density of state calculation (dos.x)
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PH Phonon calculations (ph.x)
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D3 3rd-order energy derivatives (d3.x)
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LD1 atomic pseudopotential generation code (ld1.x)
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PWCOND Ballistic conductance (pwcond.x)
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pw_export pw_export utility (pw_export.x)
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More documentation for the "atomic" pseudopotential generation code
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can be found in directory ../atomic_doc/
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All the material included in this distribution is free software;
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you can redistribute it and/or modify it under the terms of the GNU
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General Public License as published by the Free Software Foundation;
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Naming convention for UPF files (29-06-2011):
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upf_filename = <atomic symbol>.<description>.UPF
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description = [<field1>-]<field2>-[<field3>-]<field4>[_<field5>]
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field 1 (optional)
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rel = fully relativistic pseudopotential
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starNl = one core-hole in Nl state
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starhNl = half core-hole in Nl state
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Nl can be 1s 2s 2p etc
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field 2 (mandatory: XC functional)
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pz = Perdew-Zunger (LDA) exch-corr
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vwn = Vosko-Wilk-Nusair (LDA) exch-corr
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pbe = Perdew-Burke-Ernzerhof (PBE) exch-corr
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bp = Becke-Perdew (BP) gradient-corrected exch-corr
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blyp = Becke-Lee-Yang-Parr (BLYP) exch-corr
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pw91 = Perdew-Wang 91 gradient-corrected functional
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tpss = Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA
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coulomb = Coulomb bare -Z/r potential
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field 3 (optional)
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s = semicore state s in valence
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p = semicore state p in valence
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d = semicore state d in valence
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f = valence f state in core
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n = nonlinear core-correction
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field 4 (mandatory: generation method)
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ae = All-Electron (no pseudization)
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mt = Martins-Troullier
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bhs = Bachelet-Hamann-Schlueter and derived
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vbc = Von Barth-Car (direct fit)
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van = Vanderbilt ultrasoft
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rrkj = Rabe Rappe Kaxiras Joannopoulos (norm-conserving)
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rrkjus = Rabe Rappe Kaxiras Joannopoulos (ultrasoft)
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kjpaw = Projector Augmented Waves (Kresse-Joubert paper)
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bpaw = Projector Augmented Waves (original Bloechl recipe)
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field 5 (optional)
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free field, used to distinguish different versions of the same PP
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or to identify the author(s).
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