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marsamos 3ac7f72648 add if lmd and if not lmd before the call to pw2casino
in order to avoid in geom relax the punch of 
casino files at each relax step. Suggested by
Mike Towler.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9785 c92efa57-630b-4861-b058-cf58834340f0
2013-01-17 14:38:06 +00:00
CPV Cleanup of image-related variables tha should no longer be in PW or CP; 2013-01-16 12:53:40 +00:00
Doc release-notes updated 2013-01-15 09:14:53 +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 Cleanup of image-related variables tha should no longer be in PW or CP; 2013-01-16 12:53:40 +00:00
NEB Cleanup of image-related variables tha should no longer be in PW or CP; 2013-01-16 12:53:40 +00:00
PHonon Cleanup of image-related variables tha should no longer be in PW or CP; 2013-01-16 12:53:40 +00:00
PP Some compilers (i.e. g95) do not like the old syntax, when run-time checking for out of bounds, if the array is allocated to size zero. 2013-01-16 14:31:12 +00:00
PW add if lmd and if not lmd before the call to pw2casino 2013-01-17 14:38:06 +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 Cleanup of image-related variables tha should no longer be in PW or CP; 2013-01-16 12:53:40 +00:00
archive Internal changes: combining phiGEMM profiling capabilities and ELPA it is possible to profile internal GEMM calls. 2013-01-02 10:07:47 +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 Safer test: accepts anything starting with <?xml ... > or <xml> in 2013-01-15 20:07:39 +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 Cleanup of image-related variables tha should no longer be in PW or CP; 2013-01-16 12:53:40 +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.