1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
|
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.
A more extended set of input data is now available from the
pslibrary project. Please see the web page
http://qe-forge.org/gf/project/pslibrary and click on Files to download
the library.
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.
|
