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giannozz e73fe6a1ce The previous commit contained a change that wasn't supposed to be there
(I was verifying if phonon can be run after a vc-relax run; it actually 
does and no changes are needed since the data file does not appear as
produced by a vc-relax run)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11095 c92efa57-630b-4861-b058-cf58834340f0
2014-07-21 10:53:50 +00:00
COUPLE Final (?) set of changes to the build system, especially for Windows (Axel) 2013-11-07 21:06:06 +00:00
CPV More meta-GGA cleanup: CP now uses same interfaces tau_xc and tau_xc_spin 2014-07-15 20:41:50 +00:00
Doc OpenMP bug in ESM fixed, thanks to Minoru Otani 2014-07-20 19:17:13 +00:00
GUI version update 2014-05-21 10:44:49 +00:00
GWW One part was still missing. 2014-07-16 15:46:18 +00:00
Modules Added optional options to head.x program for reducing memory usage. 2014-07-16 15:01:01 +00:00
NEB Updates to version number in preparation of next release 2014-04-09 08:41:02 +00:00
PHonon The previous commit contained a change that wasn't supposed to be there 2014-07-21 10:53:50 +00:00
PP Updates to the documentation 2014-07-14 13:21:43 +00:00
PW OpenMP bug in ESM fixed, thanks to Minoru Otani 2014-07-20 19:17:13 +00:00
PWCOND Removed duplicated routine write_header in Modules/xml_io_base.f90 2014-06-06 12:54:01 +00:00
PlotPhon Small bug (courtesy of Huiqun Zhou) 2010-10-18 13:25:32 +00:00
QHA QHA broken by format change 2014-04-09 11:14:35 +00:00
TDDFPT Added an example how to use turboDavidson with the Environ module. 2014-07-12 12:30:19 +00:00
VdW Final (?) set of changes to the build system, especially for Windows (Axel) 2013-11-07 21:06:06 +00:00
XSpectra Files make.depend updated 2014-04-04 09:36:29 +00:00
archive Remove tabulators from iotk 2013-10-10 14:44:18 +00:00
atomic Cleanup: function exc_t rather useless 2014-07-15 14:50:37 +00:00
clib Small change on previous commit: apparently (i.e. according to documentation) LoadLeveler send a SIGXCPU after soft_wall is reached and SIGKILL when har_wall is reached. I've added trapping of SIGXCPU. 2014-06-04 14:23:19 +00:00
dev-tools improving the helpdoc utility so as to work not only under the svn but also for the espresso tarball 2014-07-09 12:37:27 +00:00
flib Added TB09 functional, from libxc, courtesy of Eric Germaneau. 2014-07-08 10:57:02 +00:00
include CRAY compiler now supported. 2013-03-28 16:57:44 +00:00
install Download of qe-gpu updated to v.14.06.0 2014-07-18 10:45:21 +00:00
pseudo Support for ballistic transport with DFT+U using pseudopotential projectors added to PWcond. 2012-10-24 09:41:28 +00:00
upftools Update for the vandeilt conversion tools with the 2013-11-08 11:01:03 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile deleted Environ related lines 2014-02-25 10:44:49 +00:00
README test commit mailing list 2012-08-20 12:18:30 +00:00
TODO Minor updates to documentation 2014-05-30 07:42:46 +00:00
configure The correct working version is r6851, not r6815. My bad. 2012-07-19 13:10:58 +00:00
environment_variables mp_global replaced with more apropriate modules in Modules/ 2013-10-13 13:36:46 +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 IOM-DEMOCRITOS National Simulation Center 
of the Italian CNR (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 general documentation in directory Doc/, 
package-specific documentation in */Doc/, and the web site
http://www.quantum-espresso.org/

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.