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dalcorso 7a3377305d A tentative to improve the paw pseudopotential generation and test. 
Main changes:
The PAW file contains three new arrays (els, jjs, rcutus). Please
update the reader in pw to use these pseudopotentials.
The starting charge and wavefunctions are calculated from the all
electron wavefunctions of the current configuration.
The n1 and n1~ charges are set to zero outside the sphere before
computing energies and potentials.
The n1 and n1~ charges are set to zero when n~ becomes lower than
10^-11 before descreening the effective potentials.
The energy terms are exported to the ld1 variables and printed.
Bug fix: The product of the wavefunctions and the projectors is done
until ikk not irc.
Added two examples of generation and test (Cu and Si).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4234 c92efa57-630b-4861-b058-cf58834340f0
 		2007-09-11 16:00:56 +00:00
..
all-electron Small changes to previous commit. Use the default mesh in the examples. 2007-08-17 08:18:59 +00:00
paw-gen-test A tentative to improve the paw pseudopotential generation and test. 2007-09-11 16:00:56 +00:00
pseudo-gen update of the atomic tests. 2007-07-21 21:54:18 +00:00
pseudo-test update of the atomic tests. 2007-07-21 21:54:18 +00:00
pseudo_library Small problem. 2007-08-03 07:29:43 +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
INPUT_LD1 Added the possibility to pseudize the core charge with two bessel function. 2007-09-03 06:40:21 +00:00
README Minor documentation update 2005-01-05 16:34:09 +00:00
make_clean make veryclean now cleans also the atomic examples. 2006-04-18 12:12:48 +00:00
pseudo-gen.tex documentation updated 2006-05-18 16:10:12 +00:00

README 

This is the distribution of the ld1 code for electronic structure 
atomic calculations and pseudo-potentials generation.

The ld1 code, maintained by Andrea Dal Corso (SISSA, Trieste) 
is the result of several additions to the original code by
P. Giannozzi (http://web1.sns.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.

Input variables are described in file INPUT_LD1.
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. 

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.