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spigafi 39dabfb394 Several updates
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9546 c92efa57-630b-4861-b058-cf58834340f0
2012-10-17 16:37:08 +00:00
CPV More hamronization of MPI startup - UNTESTED 2012-10-08 16:18:49 +00:00
Doc Added remark on how to reduce I/O 2012-10-12 13:01:12 +00:00
GUI * adopting to new CELL_PARAMETERS options alat|bohr|angstroms 2012-05-14 10:40:59 +00:00
GWW - new dependencies 2012-07-26 15:40:42 +00:00
Modules Workaround for some obscure case of phonon calculations running into 2012-10-16 21:08:02 +00:00
NEB compute_scf is a simple routine, let it include into libneb.a 2012-09-23 13:41:15 +00:00
PHonon Innocent change that helps compiling GPU-accelerated version of Phonon. 2012-10-14 17:41:03 +00:00
PP Small cleanup. Misleading error messages. 2012-10-15 15:05:43 +00:00
PW Orbital magnetization is added into documentation 2012-10-16 15:26:34 +00:00
PWCOND Added a script to run all PWCOND examples and a script to clean all the 2012-08-25 13:44:48 +00:00
PlotPhon Small bug (courtesy of Huiqun Zhou) 2010-10-18 13:25:32 +00:00
QHA Bug in script (Lorenzo) 2012-06-26 02:17:14 +00:00
TDDFPT Task groups enabled for turbo_tddfpt. Some limitations still exist. Only availible when using gamma tricks. Also not availible if the groundstate wavefunction includes virtual states. 2012-10-09 16:38:19 +00:00
VdW - new dependencies 2012-07-26 15:41:07 +00:00
XSpectra - new dependencies 2012-07-26 15:40:55 +00:00
archive extlibs deleted moved to archive and main install 2012-01-03 11:33:44 +00:00
atomic Several misleading error messages. 2012-10-08 13:10:07 +00:00
clib minor bugs 2012-10-16 13:13:59 +00:00
dev-tools This should be removed 2012-06-20 09:15:22 +00:00
flib Mistake in the new functional pbeq2d 2012-09-12 17:01:06 +00:00
include Added info on new preprocessing option 2012-10-10 17:52:52 +00:00
install Several updates 2012-10-17 16:37:08 +00:00
pseudo Further cleaning of the make clean command. Now also the pseudopotentials are 2012-08-20 14:16:00 +00:00
upftools Misleading error message 2012-10-16 19:01:18 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Introduced a script to clean NEB examples. Pseudopotentials removed only with make veryclean. 2012-08-24 07:42:20 +00:00
README test commit mailing list 2012-08-20 12:18:30 +00:00
TODO Minor changes: source "normalization", documentation 2012-09-05 20:19:51 +00:00
configure The correct working version is r6851, not r6815. My bad. 2012-07-19 13:10:58 +00:00
environment_variables Added a reminder of the flags available for parallelization. 2012-10-10 14:45:51 +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.