Go to file
giannozz ed96b21b71 Charge density is no longer read in parallel by different pools -
not yet the final version, needs to be merged with CP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9434 c92efa57-630b-4861-b058-cf58834340f0
2012-09-19 08:05:29 +00:00
CPV make.depend updated 2012-08-31 17:26:45 +00:00
Doc Charge density mixing is no longer replicated on different pools if 2012-09-18 18:55:00 +00:00
GUI * adopting to new CELL_PARAMETERS options alat|bohr|angstroms 2012-05-14 10:40:59 +00:00
GWW - new dependencies 2012-07-26 15:40:42 +00:00
Modules Charge density is no longer read in parallel by different pools - 2012-09-19 08:05:29 +00:00
NEB Trying to improve the NEB user guide. Still needs some work... 2012-08-31 16:19:49 +00:00
PHonon Very rare bug: We found one case in which the atomic positions written in 2012-09-11 14:02:05 +00:00
PP Type (courtesy of Guido F.) 2012-09-12 10:14:29 +00:00
PW Charge density is no longer read in parallel by different pools - 2012-09-19 08:05:29 +00:00
PWCOND Added a script to run all PWCOND examples and a script to clean all the 2012-08-25 13:44:48 +00:00
PlotPhon Small bug (courtesy of Huiqun Zhou) 2010-10-18 13:25:32 +00:00
QHA Bug in script (Lorenzo) 2012-06-26 02:17:14 +00:00
TDDFPT - new dependencies 2012-07-26 15:39:30 +00:00
VdW - new dependencies 2012-07-26 15:41:07 +00:00
XSpectra - new dependencies 2012-07-26 15:40:55 +00:00
archive extlibs deleted moved to archive and main install 2012-01-03 11:33:44 +00:00
atomic Added printout of DFT with all details, as suggested by Guido 2012-09-12 10:12:07 +00:00
clib Apparently the t_mode c structure is not so trivial to use, removed the possobility to specify an umask in mkdir and removed the interface to chmod 2012-02-06 15:03:21 +00:00
dev-tools This should be removed 2012-06-20 09:15:22 +00:00
flib Mistake in the new functional pbeq2d 2012-09-12 17:01:06 +00:00
include Further cleaning of the make clean command. Now also the pseudopotentials are 2012-08-20 14:16:00 +00:00
install Added the two available sets of instructions for specific HPC machines, 2012-09-13 09:56:22 +00:00
pseudo Further cleaning of the make clean command. Now also the pseudopotentials are 2012-08-20 14:16:00 +00:00
upftools More paranoid checks. Likely the cpmd2upf converter cpld also have the 2012-09-08 16:15:48 +00:00
License
Makefile Introduced a script to clean NEB examples. Pseudopotentials removed only with make veryclean. 2012-08-24 07:42:20 +00:00
README test commit mailing list 2012-08-20 12:18:30 +00:00
TODO Minor changes: source "normalization", documentation 2012-09-05 20:19:51 +00:00
configure The correct working version is r6851, not r6815. My bad. 2012-07-19 13:10:58 +00:00
environment_variables version changed in doc 2012-08-29 12:38:30 +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.