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giannozz 090f3054e4 Converter from CIF format to QE input data, and from CASTEP data.
Both are experimental and little-tested. Courtesy of Carlo Nervi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9590 c92efa57-630b-4861-b058-cf58834340f0
2012-10-29 06:24:45 +00:00
CPV I don't see any good reason not to honor the prefix.EXIT file also in 2012-10-26 09:51:54 +00:00
Doc Minor corrections to the documentation 2012-10-25 20:12:15 +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 Removed line that should not have been there 2012-10-26 12:02:56 +00:00
NEB compute_scf is a simple routine, let it include into libneb.a 2012-09-23 13:41:15 +00:00
PHonon Small bug fix: missing bcast. 2012-10-23 08:09:44 +00:00
PP Small cleanup. Misleading error messages. 2012-10-15 15:05:43 +00:00
PW Converter from CIF format to QE input data, and from CASTEP data. 2012-10-29 06:24:45 +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 make.depend and scrpt generating them updated 2012-10-24 14:31:17 +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 Regenerated package... 2012-10-23 20:17:28 +00:00
atomic lnc2paw uses Troullier-Martin method when tm is true. I'm 100% it makes sense, but I'm 100% sure nobody uses this feature anyway. 2012-10-24 08:45:25 +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 XE6 and XK7 are the latest CRAY MPP machines, XT4 is quite obsolete. Examples provided are based on Monte Rosa and Todi at CSCS (instructions are quite general since the front-end environment is almost the same for every CRAY machine). 2012-10-28 22:29:32 +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 ELPA v0.2: temporary disabled OpenMP extensions since they were producing crashes on Linux machines, added COPYING/License informations, improved configure (if --without-elpa then the library is not compiled at all). 2012-10-23 11:30:37 +00:00
README test commit mailing list 2012-08-20 12:18:30 +00:00
TODO Documentation updated with mention of new contributions and acknowledgment of 2012-10-24 15:11:29 +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.