Go to file
dalcorso dfdcfa38b8 Script error. Some bash shells complain.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9740 c92efa57-630b-4861-b058-cf58834340f0
2012-12-29 06:51:22 +00:00
CPV minor changes in the output format of CP 2012-12-18 17:41:59 +00:00
Doc Still one bug missing ... 2012-12-21 18:38:35 +00:00
GUI version update 2012-11-22 14:06:42 +00:00
GWW - new dependencies 2012-07-26 15:40:42 +00:00
Modules Added input flag 'lperm' and subroutine 'polar_permittivity' to calculate 2012-12-19 20:32:32 +00:00
NEB compute_scf is a simple routine, let it include into libneb.a 2012-09-23 13:41:15 +00:00
PHonon Script error. Some bash shells complain. 2012-12-29 06:51:22 +00:00
PP BerkeleyGW interface: small fix to previous commit 2012-12-27 19:00:12 +00:00
PW If prefix.EXIT is found right at the beginning of the calculation, when the code stops after initializations, it now also call the punch function to store (among other stuff) the data-file.xml file. 2012-12-22 20:29:15 +00:00
PWCOND Support for ballistic transport with DFT+U using pseudopotential projectors added to PWcond. 2012-10-24 09:41:28 +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 Added check to input as suggested - untested 2012-11-27 10:13:37 +00:00
VdW - new dependencies 2012-07-26 15:41:07 +00:00
XSpectra Small change to output of ld1.x, and compilation problem. 2012-12-17 08:45:42 +00:00
archive ELPA now compiles on CRAY using GNU. 2012-12-11 14:41:01 +00:00
atomic Small change to output of ld1.x, and compilation problem. 2012-12-17 08:45:42 +00:00
clib make.depend and scrpt generating them updated 2012-10-24 14:31:17 +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 typo 2012-12-14 13:54:21 +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 Misleading error message 2012-10-16 19:01:18 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile QE-GPU as plug-in downloadable automatically by QE (link to the package is temporary...) 2012-11-28 12:01:18 +00:00
README test commit mailing list 2012-08-20 12:18:30 +00:00
TODO Misc minor corrections + compilation problem introduced in recent commit 2012-12-21 17:04:55 +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.