mirror of https://gitlab.com/QEF/q-e.git
2b01f92978
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6150 c92efa57-630b-4861-b058-cf58834340f0 |
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| .. | ||
| all-electron | ||
| paw_library | ||
| pseudo-gen | ||
| pseudo-test | ||
| pseudo_library | ||
| vdw-in-tfvw | ||
| ChangeLog | ||
| README | ||
| make_clean | ||
| pseudo-gen.pdf | ||
| pseudo-gen.tex | ||
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.