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giannozz 36a681e161 Added converter of newer HGH pseudopotentials to UPF format. For the time
being, provided more "as is" than usual (no compilation and very little 
documentation). Contributed by Santanu Saha and Stefan Goedecker


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11585 c92efa57-630b-4861-b058-cf58834340f0
2015-06-18 16:30:04 +00:00
COUPLE Final (?) set of changes to the build system, especially for Windows (Axel) 2013-11-07 21:06:06 +00:00
CPV Misspells + removal of unused routine 2015-05-20 16:56:36 +00:00
Doc Added converter of newer HGH pseudopotentials to UPF format. For the time 2015-06-18 16:30:04 +00:00
GUI Tcl/Tk tree has changed in Debian; files adopted so as to make the automatic creation of pwgui out-of-the-box binary operational 2015-01-13 13:43:15 +00:00
GWW Added option for exporting polarizability basis. 2015-05-07 14:35:54 +00:00
Modules There was no check in CP on unimplemented PAW! 2015-06-12 15:29:02 +00:00
NEB Misspells + removal of unused routine 2015-05-20 16:56:36 +00:00
PHonon Small cleanup of unused variables. 2015-06-18 14:39:38 +00:00
PP make.depend updated 2015-05-18 20:44:41 +00:00
PW Added support for analytical GTH PPs, courtesy of Sebastiano Caravati 2015-06-12 08:24:39 +00:00
PWCOND Removed useless #ifdef __MPI, definition of starting index of real-space FFT 2015-05-13 13:16:24 +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 Minor changes 2015-06-17 10:19:29 +00:00
VdW Final (?) set of changes to the build system, especially for Windows (Axel) 2013-11-07 21:06:06 +00:00
XSpectra Recently added redundant code merged 2015-01-20 08:07:52 +00:00
archive qe patch for plumed-1.3 updated to qe-5.2. Removal of veryold PLUMED-latest.tar.gz. 2015-06-11 13:51:00 +00:00
atomic Last fix for gipaw+test+relativistic calculation was not fixing all. 2015-02-24 14:06:26 +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 Last commit wasn't a good idea after all: the energy printout during scf loop 2015-02-25 21:52:56 +00:00
flib Added a b unique monoclinic lattice ibrav=-13 and one base (A) centered 2014-07-29 08:34:14 +00:00
include Removal of __STD_F95 preprocessing option: compilers that do not accept 2015-05-05 21:11:38 +00:00
install qe patch for plumed-1.3 updated to qe-5.2. Removal of veryold PLUMED-latest.tar.gz. 2015-06-11 13:51:00 +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 Added converter of newer HGH pseudopotentials to UPF format. For the time 2015-06-18 16:30:04 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Proper cleaning. 2015-06-16 14:28:07 +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 Explicit setting of "locale" to C may prevent funny problems with tests and 2014-10-16 14:43:05 +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.