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wparker 83372697e7 Meta-ionode now opens its own output file under image parallelization.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7428 c92efa57-630b-4861-b058-cf58834340f0
2011-01-20 18:19:19 +00:00
CPV Minor cleanup 2011-01-18 20:07:00 +00:00
D3 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 2010-12-24 10:19:22 +00:00
Doc Yet another piece of variable name harmonization: nps, nms (CP) => nls, nlsm 2010-12-16 21:36:50 +00:00
EE Harmonization of FFT grid variables with CP: 2010-09-18 16:48:39 +00:00
GIPAW More variable unification: module gvecs and gsmooth merged (new name: gvecs), 2010-12-24 10:19:22 +00:00
GUI grrr #!@! 2010-05-12 10:14:24 +00:00
GWW Minor bugs detected and corrected. PU 2011-01-18 15:07:47 +00:00
Gamma Variable ecutwfc moved from "gvect" to "wvfct" 2010-12-22 21:44:25 +00:00
Modules Meta-ionode now opens its own output file under image parallelization. 2011-01-20 18:19:19 +00:00
NEB added starting_wfc and starting_pot to compute_scf, parall stuff for 2011-01-18 11:36:50 +00:00
PH The case of insulators with collinear constrained magnetization is now dealt 2011-01-20 16:11:41 +00:00
PP Almost final merge of G-vector generation between PW and CP: 2011-01-05 16:04:54 +00:00
PW check_para_diag: one of the checks on max allowed number of processors in 2011-01-19 21:14:59 +00:00
PWCOND Variable ecutwfc moved from "gvect" to "wvfct" 2010-12-22 21:44:25 +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 Nasty bug preventing restart 2011-01-18 13:25:13 +00:00
VdW More variable unification: module gvecs and gsmooth merged (new name: gvecs), 2010-12-24 10:19:22 +00:00
XSpectra Almost final merge of G-vector generation between PW and CP: 2011-01-05 16:04:54 +00:00
archive missing mp_bcast in patch to plugin_forces for PW 2011-01-12 11:16:41 +00:00
atomic Some messages made more explicit, some unnecessary warnings removed 2011-01-19 08:29:24 +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 clean-up of the md5_from_file routine 2010-08-19 15:30:58 +00:00
cptests Script modified so that it can download pseudopotentials from the web 2011-01-20 16:36:26 +00:00
dev-tools dev-tools/src-normal: simple python script to normalize Fortran 90 source code (N. Nemec) 2010-05-14 14:56:29 +00:00
doc-def More variable harmonization: ig1,ig2,ig3 => mill 2010-12-05 13:07:09 +00:00
examples Added an example of the use of the phonon code on the o2 molecule 2011-01-20 16:14:59 +00:00
extlibs removed old iotk version 2010-12-17 11:10:00 +00:00
flib Minor cleanup. 2010-12-29 16:13:41 +00:00
include Cleanup of configure: removed several obsolete cases. Documentation 2010-03-17 17:07:05 +00:00
install Choose gfortran over g95 by default: gfortran is better maintained, produces 2011-01-17 12:59:52 +00:00
pseudo Added the pseudopotentials for example36. 2010-05-23 11:58:59 +00:00
pwtools Startup routines mp_start and mp_env merged into one 2011-01-17 21:05:54 +00:00
tests The automated check can now download missing pseudopotential files: a first 2011-01-14 16:48:04 +00:00
upftools program interpolate.x reads a pseudopotential in the UPF format and 2010-11-13 23:36:46 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Minor updates 2010-12-21 17:36:32 +00:00
README More instances of nonstandard forms for "Quantum ESPRESSO" 2010-01-18 13:46:16 +00:00
TODO Minor updates 2010-12-21 17:36:32 +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.