mirror of https://gitlab.com/QEF/q-e.git
38 lines
1.8 KiB
Plaintext
38 lines
1.8 KiB
Plaintext
This is the distribution of the ld1 code for electronic structure
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atomic calculations and pseudo-potentials generation.
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- the LD1 package, mantained by Andrea Dal Corso (SISSA, Trieste)
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is the result of several additions to the original
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P. Giannozzi ld1 code for pseudopotentials generation.
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(See http://www.sns.it/~giannozz/software.html)
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- Two new features are implemented:
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a) Generation and test of norm-conserving and ultrasoft
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pseudo-potentials with the RRKJ3 recipe.
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b) Generation of fully relativistic pseudo-potentials including
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spin-orbit coupling.
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- Some features, present in the pseudo-potential code of P. Giannozzi, are
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not available in this package. The most relevant missing feature
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is the possibility to generate pseudo-potentials with the
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TM recipe. (This will hopefully change in the next releases of the ld1 code).
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Input variables are described in file INPUT_LD1.
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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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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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