quantum-espresso

History

paulatto 467b613351 Iron PAW dataset that, for some misterious reason, was not working anymore tenatively fixed. LP git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6941 c92efa57-630b-4861-b058-cf58834340f0		2010-08-02 09:30:07 +00:00
..
all-electron	Atomic examples updated. Paw example in pseudo-gen removed.	2008-05-07 11:37:11 +00:00
paw_library	Iron PAW dataset that, for some misterious reason, was not working anymore tenatively fixed.	2010-08-02 09:30:07 +00:00
pseudo-LDA-0.5	updated reference in atomic AAREADME for LDA-1/2	2010-06-28 11:42:05 +00:00
pseudo-gen	Atomic examples updated. Paw example in pseudo-gen removed.	2008-05-07 11:37:11 +00:00
pseudo-test	Atomic examples updated. Paw example in pseudo-gen removed.	2008-05-07 11:37:11 +00:00
pseudo_library	Added NLCC to N pseudopotential.	2009-03-25 15:26:05 +00:00
vdw-in-tfvw	a radial_grid_type is introduced in Modules and used in atomic-related part	2007-08-12 00:08:53 +00:00
ChangeLog	Updated documentation.	2005-02-08 15:32:53 +00:00
README	Minor updates to the documentation	2009-11-15 19:59:16 +00:00
make_clean	Fixes for "make clean" (N. Nemec)	2010-06-25 11:25:57 +00:00
pseudo-gen-fig1.pdf	Documentation update: PP generation	2010-06-29 15:06:58 +00:00
pseudo-gen-fig2.pdf	Documentation update: PP generation	2010-06-29 15:06:58 +00:00
pseudo-gen-fig3.pdf	More documentation on PP generation	2010-07-01 10:22:19 +00:00
pseudo-gen-fig4.pdf	More documentation on PP generation	2010-07-01 10:22:19 +00:00
pseudo-gen.pdf	Documentation on PP generation updated	2010-07-09 16:23:22 +00:00
pseudo-gen.tex	Documentation on PP generation updated	2010-07-09 16:23:22 +00:00

README

This is the distribution of the "atomic"  code for electronic structure 
atomic calculations and pseudo-potentials generation.

The "atomic"  code, maintained by Andrea Dal Corso (SISSA, Trieste) 
is the result of several additions to the original ld1 code by
P. Giannozzi (http://www.fisica.uniud.it/~giannozz/software.html) 
for pseudopotential generation. The major additions are:

a) Generation and test of norm-conserving and ultrasoft pseudo-potentials
   with the Rappe-Rabe-Kaxiras-Joannopoulos (RRKJ) recipe
   ( Phys. Rev. B41, 1227 (1990); Phys. Rev. B 44, 13175 (1991) )
b) Generation of fully relativistic pseudo-potentials including 
   spin-orbit coupling.
c) Generation of PAW dataset. Based on the original implementation by 
   G. Fratesi with several additions by R. Mazzarello and L. Paulatto.

A general introduction on (norm-conserving) pseudopotential generation
can be found in file pseudo-gen.pdf (LaTex source in pseudo-gen.tex). 
Input variables are described in files INPUT_LD1.txt, INPUT_LD1.html
in the directory Doc/ of the Quantum ESPRESSO distribution.
Directories all-electron/, pseudo-gen/, pseudo-test/,
contain tests for the three modes of operation, respectively:
all-electron run, pseudo-potential generation, pseudo-potential testing. 
Directories pseudo_library/ and paw_library/ contain input data used 
for pseudopotential generation of many elements.

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.

This program is distributed in the hope that it 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.