computing betas and qs for NCPP/USPP/PAW PseudoPotentialspeople.sissa.it/~degironc/FIST/Slides/13...
Transcript of computing betas and qs for NCPP/USPP/PAW PseudoPotentialspeople.sissa.it/~degironc/FIST/Slides/13...
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computing
betas and qs
for
NCPP/USPP/PAWPseudoPotentials
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Periodic potential
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Periodic potential
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Periodic potential
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Periodic potential
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Periodic potential
atomic form factor crystal structure factor
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ab initio Norm Conserving PseudoPotentials
semilocal form
where projects over L = l(l+1)2
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ab initio Norm Conserving PseudoPotentials
semilocal form
is local with a Coulomb tail
is local in the radial coordinate, short ranged and l-dependent
where projects over L = l(l+1)2
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An example: Mo
l-dependent potential
Hamann, schlueter & Chiang, PRL 43, 1494 (1979)
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An example: Mo
Hamann, schlueter & Chiang, PRL 43, 1494 (1979)
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ab initio Norm Conserving PseudoPotentials
- Kleinman-Bylander fully non-local form
- semilocal form
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ab initio Norm Conserving PseudoPotentials
- Kleinman-Bylander fully non-local form
is local with a Coulomb tail
are localized radial functions such that the transformed pseudo acts in the same way as the original form on the reference config.
- semilocal form ...
One has
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ab initio Norm Conserving PseudoPotentials
Kleinman-Bylander fully non-local form
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ab initio Norm Conserving PseudoPotentials
Kleinman-Bylander fully non-local form
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ab initio Norm Conserving PseudoPotentials
Kleinman-Bylander fully non-local form
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with
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Ultra Soft PseudoPotentials
where the “augmentation charges” are
are projectors
are atomic states (not necessarily bound)
are pseudo-waves (coinciding with beyond some core radius)
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Ultra Soft PseudoPotentials
where
leading to a generalized eigenvalue problem
Orthogonality with USPP:
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Ultra Soft PseudoPotentials
where
There are additional terms in the density, in the energy, in the hamiltonianin the forces, ...
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with
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The betas and qs functions can be computed in reciprocal space as described above.
Alternatively they can be computed directly in real-space interpolating from the radial grid to the fft grid.
If the kinetic energy cutoff used is not converged enough the two procedure ARE NOT the same.
In our experience the G-space treatment is more relieable.