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smogunov 191384532f Bug fix: when the write/read option is used in pwcond for the case of different leads. (A. Smogunov)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7782 c92efa57-630b-4861-b058-cf58834340f0
2011-05-16 08:37:29 +00:00
CPV Two serious CP+LDA+U bugs fixed. 2011-05-06 08:49:47 +00:00
D3 BUGFIX! last minute bugfix for 4.3 version, the D3 code won't compile otherwise! 2011-03-29 09:08:33 +00:00
Doc Bug in damped dynamics: hessian matrix incorrectly reset. Courtesy of Nicola Manini 2011-05-06 16:05:13 +00:00
GIPAW To encourage people to use the new code QE-GIPAW. 2011-04-15 13:12:57 +00:00
GUI no more needed (use the $TOPDIR/dev-tools/check_gui instead) 2011-04-06 11:06:10 +00:00
GWW Some compilers do not like a**b if a and b are real and a is negative 2011-04-28 14:34:30 +00:00
Gamma make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 2011-01-23 16:14:41 +00:00
Modules Added an optional variable in diropn. If diropn 2011-05-13 12:14:31 +00:00
NEB Standard for empty character variable is ' ', not '' 2011-05-11 08:03:44 +00:00
PH This option (dvscf_star=.true. ) allows the phonon code to 2011-05-13 15:36:08 +00:00
PP Variables nk1,nk2,nk3,k1,k2,k3, moved from tetrahedron module into module 2011-05-05 14:25:03 +00:00
PW MS2 modif to setlocal Riccardo Demeo 2011-05-12 15:55:15 +00:00
PWCOND Bug fix: when the write/read option is used in pwcond for the case of different leads. (A. Smogunov) 2011-05-16 08:37:29 +00:00
PlotPhon Small bug (courtesy of Huiqun Zhou) 2010-10-18 13:25:32 +00:00
QHA Added QHA package - Courtesy of Eyvaz Isaev 2010-04-29 14:29:09 +00:00
TDDFPT My name is added to authors list 2011-05-13 07:52:55 +00:00
VdW make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 2011-01-23 16:14:41 +00:00
XSpectra Standard for empty character variable is ' ', not '' 2011-05-11 08:03:44 +00:00
archive now plumed output with cp uses same units as pw a.u for distances 2011-03-23 16:12:21 +00:00
atomic Bug fix: The recent change to write on the same file both the all-electron and 2011-05-11 08:38:31 +00:00
atomic_doc Iron PAW dataset that, for some misterious reason, was not working anymore tenatively fixed. 2010-08-02 09:30:07 +00:00
clib - adding symlink function to be used with PLUMED and CP 2011-04-25 20:57:25 +00:00
cptests Added curl as wget replacement on Mac OSX and other machines 2011-02-25 17:43:51 +00:00
dev-tools adding a neb.x awareness 2011-04-06 10:38:06 +00:00
doc-def This option (dvscf_star=.true. ) allows the phonon code to 2011-05-13 15:36:08 +00:00
examples added a note on the requirement of revPBE for exchange part. 2011-05-10 22:49:16 +00:00
extlibs eliminated multigrid from extlibs 2011-03-24 15:38:52 +00:00
flib Removal of debug messages 2011-04-27 15:43:52 +00:00
include Cleanup of configure: removed several obsolete cases. Documentation 2010-03-17 17:07:05 +00:00
install Modified the makedeps.sh to operate also on the Solvent directory, when present. Since at the moment the directory is not present 2011-04-28 11:46:36 +00:00
pseudo Re-added a pseudopotential used by examples but not available from the 2011-04-01 08:38:11 +00:00
pwtools Startup routines mp_start and mp_env merged into one 2011-01-17 21:05:54 +00:00
tests tests updated 2011-04-01 10:29:16 +00:00
upftools Some compiler doesn't like the syntax used in casino_pp.f90: 2011-04-28 14:29:35 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within 2011-04-21 16:12:36 +00:00
README This is an other test 2011-04-11 08:13:30 +00:00
TODO Minor updates to documentation 2011-04-28 15:24:07 +00:00
cl2html.pl "make log" produces a ChangeLog file: bug fixed, html format added 2005-06-20 12:33:53 +00:00
configure configure wrapper doesn't choke any longer on variables containing spaces. 2010-06-18 17:24:05 +00:00
cvs2cl.pl "make log" produces a ChangeLog file: bug fixed, html format added 2005-06-20 12:33:53 +00:00

README

This is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO: 
opEn-Source Package for Research in Electronic Structure, Simulation, 
and Optimization), promoted by the DEMOCRITOS National Simulation Center 
of the Italian INFM (http://www.democritos.it). 

Quick installation instructions for the impatient:
   ./configure [options]
   make all
("make" alone prints a list of acceptable targets). Binaries go in bin/.
For more information, see the documentation contained in directory Doc/,
consult the web site http://www.quantum-espresso.org/ and in particular
the Wiki page http://www.quantum-espresso.org/wiki/index.php/Main_Page .

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.