mirror of https://gitlab.com/QEF/q-e.git
33 lines
1.5 KiB
Plaintext
33 lines
1.5 KiB
Plaintext
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.
|