mirror of https://gitlab.com/QEF/q-e.git
29 lines
1.3 KiB
Plaintext
29 lines
1.3 KiB
Plaintext
This library collects inputs for the atomic code ld1.x.
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The pseudopotentials are separated into four directories:
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LDA/REL contains fully relativistic LDA pseudopotentials.
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LDA/SR contains scalar relativistic LDA pseudopotentials.
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PBE/REL contains fully relativistic PBE-GGA pseudopotentials.
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PBE/SR contains scalar relativistic PBE-GGA pseudopotentials.
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Some of these inputs have been used to generate the pseudopotentials
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distributed with QUANTUM-ESPRESSO, others have been written
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recently and need extensive tests. Please help to improve this
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library by testing these pseudopotentials, reporting strange or
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unexpected results, or by adding missing pseudopotentials.
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These pseudopotentials are not optimized for systems under pressure.
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For systems with short bonds you may try to decrease the core radii.
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The pseudopotentials are not optimized with respect to the cut-off
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energy. Often you can create smoother pseudopotentials by increasing the
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core radii. The suggested cut-off for the kinetic energy is indicated in
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the pseudopotential file. Note that this is intended as a high accuracy
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cut-off, often a smaller cut-off will suffice.
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Be careful, this library is still experimental.
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ADC (August 2007)
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NB: This library is now developed within the pslibrary project.
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Please see the web page http://qe-forge.org/gf/project/pslibrary
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