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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8258 c92efa57-630b-4861-b058-cf58834340f0
2011-11-18 21:47:19 +00:00
CPV Minor cleanup 2011-11-08 15:12:40 +00:00
Doc Minor bug: disk_io='low' or 'none' wasn't working if a wavefunction file 2011-11-14 19:33:28 +00:00
GUI textually replacing cvs to svn 2011-06-08 06:38:08 +00:00
GWW Compilation problem in GWW 2011-11-18 17:17:08 +00:00
Modules Bug 70 (CP + USPP + OPENMP - MPI) fixed, thanks to Fabio Affinito. 2011-11-14 16:32:44 +00:00
NEB CPV Doc now in dir CPV/Doc 2011-08-25 13:54:25 +00:00
PHonon make.depend updated 2011-11-18 17:29:18 +00:00
PP - BUG FIX: memory leakage in gamma point simulation 2011-11-04 16:51:07 +00:00
PW Ooops... 2011-11-18 21:47:19 +00:00
PWCOND PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
PlotPhon Small bug (courtesy of Huiqun Zhou) 2010-10-18 13:25:32 +00:00
QHA Added missing quotes 2011-10-18 14:09:19 +00:00
TDDFPT Added error trap for turbo_lanczos.x if attempting to use it with a different number of processors than pw.x without wf_collect=.true. 2011-11-16 14:04:48 +00:00
VdW PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
XSpectra paranoid compare, should remove any problem with spaces 2011-11-18 17:31:51 +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 Soruce beautification (so to speak) 2011-11-18 17:30:57 +00:00
clib Harmless memory leak: missing deallocation 2011-10-22 14:13:21 +00:00
dev-tools MInor update 2011-06-16 15:46:51 +00:00
doc-def Some cleanup in occupations and weights: occupations from input can be used 2011-11-18 21:45:26 +00:00
examples forgot to uncomment line in exx run_example 2011-10-12 13:46:00 +00:00
extlibs Removed lines like the following from iotk *.f90 files: 2011-06-25 13:02:50 +00:00
flib Added yet another ibrav=-5 : trigonal and 3fold axis along <111> 2011-08-01 07:34:00 +00:00
include Cleanup of configure: removed several obsolete cases. Documentation 2010-03-17 17:07:05 +00:00
install PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
pseudo Backward-compatibility with old PP format solved hopefully for good. 2011-06-25 14:55:05 +00:00
pwtools Yet another occurrence of removed subroutines fuxed 2011-08-10 08:02:58 +00:00
tests Berry phase calculation should now work also with empty bands. Can be 2011-11-15 14:41:13 +00:00
upftools CASINO/UPF converter bug. Missing nullify_* calls causing problems with gfortran compilers. 2011-11-13 15:23:54 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile make clean and make veryclean updated to the new directory structure. 2011-11-15 09:24:50 +00:00
README This is an other test 2011-04-11 08:13:30 +00:00
TODO Removed (again) masses in a.u. from global variables. BEWARE: I haven't 2011-08-31 19:49:28 +00:00
configure configure wrapper doesn't choke any longer on variables containing spaces. 2010-06-18 17:24:05 +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 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.