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giannozz a08b044991 More consistent fix.
May the authors of the following comment explain it?
      USE input_parameters,     ONLY : pseudo_dir
                                     ! warning, pseudo_dir in the data-file
                                     ! should always point to the original
                                     ! dir specified in the input.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7837 c92efa57-630b-4861-b058-cf58834340f0
2011-06-06 13:36:16 +00:00
CPV Add "/" if missing at the end of pseudo_dir and outdir, as in PW 2011-06-05 19:07:50 +00:00
D3 Inconsistent calls to io_pattern was causing both PH and D3 to crash 2011-05-17 20:18:49 +00:00
Doc No reason to print the pseudopotential file name twice, first while reading 2011-06-05 08:37:47 +00:00
GUI no more needed (use the $TOPDIR/dev-tools/check_gui instead) 2011-04-06 11:06:10 +00:00
GWW Some compilers do not like a**b if a and b are real and a is negative 2011-04-28 14:34:30 +00:00
Gamma make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 2011-01-23 16:14:41 +00:00
Modules Parallelization info written in a more readable (or less unreadable) way 2011-06-04 20:55:03 +00:00
NEB added empty lines to log messages. rm some old write(0 in neb.f90 2011-05-18 09:07:52 +00:00
PH Final make.depend update before 4.3.1 2011-05-25 09:56:06 +00:00
PP Final make.depend update before 4.3.1 2011-05-25 09:56:06 +00:00
PW More consistent fix. 2011-06-06 13:36:16 +00:00
PWCOND "a_0" renamed "alat" in printout to prevent confusion with Bohr radius 2011-05-17 11:18:28 +00:00
PlotPhon Small bug (courtesy of Huiqun Zhou) 2010-10-18 13:25:32 +00:00
QHA Added QHA package - Courtesy of Eyvaz Isaev 2010-04-29 14:29:09 +00:00
TDDFPT Bugfix: Uninitialised variable (?). 2011-05-16 13:06:06 +00:00
VdW make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 2011-01-23 16:14:41 +00:00
XSpectra k-points are in start_k, not input_parameters. 2011-05-18 08:59:21 +00:00
archive now plumed output with cp uses same units as pw a.u for distances 2011-03-23 16:12:21 +00:00
atomic Bug fix: The recent change to write on the same file both the all-electron and 2011-05-11 08:38:31 +00:00
atomic_doc Iron PAW dataset that, for some misterious reason, was not working anymore tenatively fixed. 2010-08-02 09:30:07 +00:00
clib forgot to clean patches before commit 2011-05-17 09:39:46 +00:00
cptests Added curl as wget replacement on Mac OSX and other machines 2011-02-25 17:43:51 +00:00
dev-tools adding a neb.x awareness 2011-04-06 10:38:06 +00:00
doc-def fixed syntax 2011-05-25 10:09:02 +00:00
examples run_example for example17 working 2011-05-18 09:05:48 +00:00
extlibs eliminated multigrid from extlibs 2011-03-24 15:38:52 +00:00
flib Removal of debug messages 2011-04-27 15:43:52 +00:00
include Cleanup of configure: removed several obsolete cases. Documentation 2010-03-17 17:07:05 +00:00
install changes in qe-gipaw address. 2011-05-24 15:04:51 +00:00
pseudo Re-added a pseudopotential used by examples but not available from the 2011-04-01 08:38:11 +00:00
pwtools Startup routines mp_start and mp_env merged into one 2011-01-17 21:05:54 +00:00
tests tests updated 2011-04-01 10:29:16 +00:00
upftools Added utility (?) to convert from upf v.1 to upf v.2; converters from 2011-05-27 19:37:47 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile main Makefile and plugins_makefile changed for new GIPAW. 2011-05-18 12:36:23 +00:00
README This is an other test 2011-04-11 08:13:30 +00:00
TODO Minor updates to documentation 2011-04-28 15:24:07 +00:00
cl2html.pl "make log" produces a ChangeLog file: bug fixed, html format added 2005-06-20 12:33:53 +00:00
configure configure wrapper doesn't choke any longer on variables containing spaces. 2010-06-18 17:24:05 +00:00
cvs2cl.pl "make log" produces a ChangeLog file: bug fixed, html format added 2005-06-20 12:33:53 +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 DEMOCRITOS National Simulation Center 
of the Italian INFM (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 documentation contained in directory Doc/,
consult the web site http://www.quantum-espresso.org/ and in particular
the Wiki page http://www.quantum-espresso.org/wiki/index.php/Main_Page .

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.