quantum-espresso/Doc
kkudin 24a44e5cb1 Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4788 c92efa57-630b-4861-b058-cf58834340f0
2008-04-09 23:39:53 +00:00
..
BUGS CP/PP interface fixed for the case of spin-polarized calculations 2008-04-08 10:53:25 +00:00
ChangeLog Documentation updated 2005-10-13 13:36:51 +00:00
ChangeLog.cp documentation update 2004-11-25 15:15:26 +00:00
ChangeLog.pw Support for mac-osx added (contributed by Pascal Thibaudeau) 2004-08-09 16:35:51 +00:00
INPUT_BANDS Bands.x can now write on file the bands without changing their order. 2008-02-02 14:12:13 +00:00
INPUT_CP Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed. 2008-04-09 23:39:53 +00:00
INPUT_CPPP - confusing scradir substituted everywhere with outdir, 2006-08-12 12:27:56 +00:00
INPUT_D3 Doc update 2005-05-20 07:56:33 +00:00
INPUT_D3.def Few of the INPUT_*.def files (manually tranformed from INPUT_* files). 2008-03-12 14:22:05 +00:00
INPUT_DOS Correct terminator for namelist: / , no longer &end 2008-04-02 09:09:03 +00:00
INPUT_GIPAW isolve (diagonalization method) now in input. (D.C.) 2007-03-30 13:27:25 +00:00
INPUT_Gamma Misc documentation update 2005-12-14 09:34:32 +00:00
INPUT_LD1.def Few of the INPUT_*.def files (manually tranformed from INPUT_* files). 2008-03-12 14:22:05 +00:00
INPUT_PH Added new input variables (iq1, iq2, iq3) to the PH code such that it 2007-08-29 18:55:40 +00:00
INPUT_PH.def Few of the INPUT_*.def files (manually tranformed from INPUT_* files). 2008-03-12 14:22:05 +00:00
INPUT_PP Doc + configure update 2007-11-21 15:49:25 +00:00
INPUT_PP.def Few of the INPUT_*.def files (manually tranformed from INPUT_* files). 2008-03-12 14:22:05 +00:00
INPUT_PROJWFC Documentation updated 2006-11-25 10:45:31 +00:00
INPUT_PROJWFC.def Correct terminator for namelist: / , no longer &end 2008-04-02 09:09:03 +00:00
INPUT_PW Correct terminator for namelist: / , no longer &end 2008-04-02 09:09:03 +00:00
INPUT_PW.def ortho_para marked as obsolescent 2008-04-08 15:43:22 +00:00
INPUT_PWCOND Minor documentation update 2005-10-06 18:17:56 +00:00
INPUT_WFDD Documentation for wfdd added (manu) 2006-02-14 16:06:43 +00:00
INPUT_pw_export - pw_export input documented 2007-02-26 14:41:16 +00:00
Makefile Makefile: for creating the html from def files, use: make html 2008-03-12 14:26:02 +00:00
README Removed (obsolete) copies of files that have been ported to the wiki 2008-02-20 12:53:15 +00:00
README.AUTOPILOT Adding Autopilot Feature Suite 2005-08-24 14:23:09 +00:00
README.helpdoc typo corrections 2008-03-12 20:53:18 +00:00
constraints_HOWTO.tex Doc updated. Added a mini howto that explains how to implement additional constrait types. 2005-12-21 20:27:51 +00:00
eps_man.tex - manual for epsilon PP, from Andrea Benassi 2007-09-04 08:23:16 +00:00
helpdoc.schema Grrrr. 2008-03-12 14:42:23 +00:00
input_xx.xsl The XSL stylesheet tranformation file for transforming INPUT_*.xml into 2008-03-12 14:24:40 +00:00
nomefile.upf *** empty log message *** 2005-11-14 09:37:10 +00:00

README

This is the available documentation for the Quantum-ESPRESSO package,
in addition to what is available on the QE wiki 
(http://www.quantum-espresso.org/wiki/index.php/Main_Page):

BUGS            List of bugs fixed - only bugs that have been present
                in some "official" release are listed
 
INPUT_*          Description of input parameters for:

INPUT_CP         Car-Parrinello first-principle code (cp.x) 
INPUT_CPPP       Car-Parrinello postprocessing (cppp.x)
INPUT_PW         PWscf self-consistent code (pw.x)
INPUT_PP         Postprocessing code (pp.x)
INPUT_BANDS      Band reordering and plotting utility (bands.x)
INPUT_PROJWFC    Projection over atomic wfcs (projwave.x)
INPUT_DOS        Density of state calculation (dos.x)
INPUT_PH         Phonon calculations (ph.x)
INPUT_GIPAW      NMR chemical shifts with GIPAW (gipaw.x)
INPUT_Gamma      Normal-mode calculations (phcg.x)
INPUT_D3         3rd-order energy derivatives (d3.x)
INPUT_PWCOND     Ballistic conductance (pwcond.x)
INPUT_pw_export  pw_export utility (pw_export.x)
INPUT_WFDD       Dynamics with Wannier functions (cp.x)

INPUT.HOWTO      Hints on how to choose simulation parameters for
                 CP with Car-Parrinello dynamics
eps_man.tex      Dielectric function calculation with RPA (epsilon.x)
README.AUTOPILOT Notes on the "autopilot" feature, by Targacept, Inc.
nomefile.upf     Naming convention for UPF pseudopotentials
                 The UPF format is described in ../upftools/UPF
constraints_HOWTO.tex

ChangeLog       ChangeLog for the Quantum-ESPRESSO suite after aug. 2004
                NO LONGER UPDATED: use script "cvs2cl.pl" in the main
                directory to get an updated ChangeLog from CVS
ChangeLog.pw    ChangeLog before aug 2004 for PWscf
ChangeLog.cp    ChangeLog before aug 2004 for CP

Documentation for the "atomic" pseudopotential generation code 
can be found in directory ../atomic_doc/

All the material included in this distribution is free software;
you can redistribute it and/or modify it under the terms of the GNU
General Public License as published by the Free Software Foundation;
either version 2 of the License, or (at your option) any later version.

These programs are distributed in the hope that they will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.

You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
675 Mass Ave, Cambridge, MA 02139, USA.