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brandoncwood 8c4c16878e Fixed bug in ESM with spin polarization. Parallelized ESM output routine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8182 c92efa57-630b-4861-b058-cf58834340f0
2011-10-06 07:06:12 +00:00
CPV Minor cleanup: there is a single global variable for atomic masses, and 2011-08-31 10:54:04 +00:00
Doc PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
GUI textually replacing cvs to svn 2011-06-08 06:38:08 +00:00
GWW PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
Modules Small cleanup. 2011-10-05 07:29:52 +00:00
NEB CPV Doc now in dir CPV/Doc 2011-08-25 13:54:25 +00:00
PHonon Missing PP in the PP list. 2011-10-05 09:38:23 +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 bug in ESM with spin polarization. Parallelized ESM output routine. 2011-10-06 07:06:12 +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 QHA package - Courtesy of Eyvaz Isaev 2010-04-29 14:29:09 +00:00
TDDFPT PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +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 NEB has new dir structure. Doc is not complete. 2011-08-12 08:29:45 +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 Missing bcast of one variable. 2011-08-26 13:16:10 +00:00
clib forgot to clean patches before commit 2011-05-17 09:39:46 +00:00
dev-tools MInor update 2011-06-16 15:46:51 +00:00
doc-def PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon 2011-09-21 13:43:24 +00:00
examples Fixed bug in ESM with spin polarization. Parallelized ESM output routine. 2011-10-06 07:06:12 +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 Fixed recently added problem with K_POINTS crystal; added test for this case 2011-08-29 16:43:12 +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 erased gamma and d3 for make pwall in main Makefile 2011-09-21 13:54:28 +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.