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giannozz 8a537e1ef2 Fixed (once again) recently introduced bug in electric fields; removed two more
inappropriate references to input_parameters (PLEASE DO NOT REINTRODUCE THEM);
threshold for symmetry determination of bravais lattice was very small (approx
8 digits), increased a bit to approx. 6 digits


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8077 c92efa57-630b-4861-b058-cf58834340f0
2011-08-11 19:35:50 +00:00
CPV Merged a small part of the input reading between PW and CP. Beware unexpected 2011-08-11 14:59:43 +00:00
D3 Cleanup: modules energies and printout_base moved to CPV where they are used. 2011-08-03 19:16:03 +00:00
Doc Variable cell_symmetry removed. There is still a problem with electric fields. 2011-08-11 07:06:07 +00:00
GUI textually replacing cvs to svn 2011-06-08 06:38:08 +00:00
GWW XSpectra re-organized. Fix compilation problems with pw/read_file 2011-08-09 13:09:50 +00:00
Gamma Cleanup: modules energies and printout_base moved to CPV where they are used. 2011-08-03 19:16:03 +00:00
Modules Merged a small part of the input reading between PW and CP. Beware unexpected 2011-08-11 14:59:43 +00:00
NEB XSpectra re-organized. Fix compilation problems with pw/read_file 2011-08-09 13:09:50 +00:00
PH Fixed (once again) recently introduced bug in electric fields; removed two more 2011-08-11 19:35:50 +00:00
PP Variable cell_symmetry removed. There is still a problem with electric fields. 2011-08-11 07:06:07 +00:00
PW Fixed (once again) recently introduced bug in electric fields; removed two more 2011-08-11 19:35:50 +00:00
PWCOND - grid data structure merged with the fft data structure. 2011-07-14 22:14:15 +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 small fix on TDDFPT main Makefile $@ instead of TLDEPS=all 2011-08-09 12:28:51 +00:00
VdW - grid data structure merged with the fft data structure. 2011-07-14 22:14:15 +00:00
XSpectra modif examples in XSpectra according to the new structure 2011-08-09 14:04:56 +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 Problem fix: on some machines augfun was not exactly zero outside the PAW 2011-08-08 07:22:45 +00:00
atomic_doc Added a link to the pslibrary project. 2011-07-07 12:24:19 +00:00
clib forgot to clean patches before commit 2011-05-17 09:39:46 +00:00
cptests My PC doesn't like the syntax "18.8lf" 2011-08-02 10:16:07 +00:00
dev-tools MInor update 2011-06-16 15:46:51 +00:00
doc-def Variable cell_symmetry removed. There is still a problem with electric fields. 2011-08-11 07:06:07 +00:00
examples A few tests and examples updated 2011-08-10 20:29:42 +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 XSpectra re-organized. Fix compilation problems with pw/read_file 2011-08-09 13:09:50 +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 Added test for bands + K_POINTS tpiba_b option - not yet completely functional 2011-08-11 12:05:11 +00:00
upftools Bugfix casino2upf.x. FOr somereason the combination of Portland Group compiliers and iotk didn't like writing UPF files to stdout. Behaviour of casino2upf modified so that now the output is written to a filename specified in the input. If no filename is specified this defaults to out.UPF. 2011-08-08 12:45:46 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile useless dependence in Xspectra with gipaw eliminated from main Makefile. 2011-07-28 11:56:05 +00:00
README This is an other test 2011-04-11 08:13:30 +00:00
TODO Fixed compilation problem in read_file (sorry). The solution isn't completely 2011-08-10 07:18:29 +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.