mirror of https://gitlab.com/QEF/q-e.git
44 lines
2.2 KiB
Plaintext
44 lines
2.2 KiB
Plaintext
This is the distribution of the "atomic" code for electronic structure
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atomic calculations and pseudo-potentials generation.
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The "atomic" code, maintained by Andrea Dal Corso (SISSA, Trieste)
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is the result of several additions to the original ld1 code by
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P. Giannozzi (http://www.fisica.uniud.it/~giannozz/software.html)
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for pseudopotential generation. The major additions are:
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a) Generation and test of norm-conserving and ultrasoft pseudo-potentials
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with the Rappe-Rabe-Kaxiras-Joannopoulos (RRKJ) recipe
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( Phys. Rev. B41, 1227 (1990); Phys. Rev. B 44, 13175 (1991) )
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b) Generation of fully relativistic pseudo-potentials including
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spin-orbit coupling.
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c) Generation of PAW dataset. Based on the original implementation by
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G. Fratesi with several additions by R. Mazzarello and L. Paulatto.
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A general introduction on (norm-conserving) pseudopotential generation
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can be found in file pseudo-gen.pdf (LaTex source in pseudo-gen.tex).
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Input variables are described in files INPUT_LD1.txt, INPUT_LD1.html
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in the directory Doc/ of the Quantum ESPRESSO distribution.
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Directories all-electron/, pseudo-gen/, pseudo-test/,
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contain tests for the three modes of operation, respectively:
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all-electron run, pseudo-potential generation, pseudo-potential testing.
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Directories pseudo_library/ and paw_library/ contain input data used
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for pseudopotential generation of many elements.
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A more extended set of input data is now available from the
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pslibrary project. Please see the web page
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http://qe-forge.org/gf/project/pslibrary and click on Files to download
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the library.
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All the material included in this distribution is free software;
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you can redistribute it and/or modify it under the terms of the GNU
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General Public License as published by the Free Software Foundation;
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either version 2 of the License, or (at your option) any later version.
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This program is distributed in the hope that it will be useful, but
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WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
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or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
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for more details.
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You should have received a copy of the GNU General Public License along
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with this program; if not, write to the Free Software Foundation, Inc.,
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675 Mass Ave, Cambridge, MA 02139, USA.
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