mirror of https://github.com/abinit/abinit.git
30 lines
798 B
Plaintext
30 lines
798 B
Plaintext
NLO Tutorial
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PART2-BERRY PHASE (in zero field)
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Compute various quantities from Delta P
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Four different steps
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1. alas_zstar.in
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Z* from finite difference of the polarization
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under atomic displacements
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2. alas_ddk.in
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Finite difference calculation of the ddk
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(method of Na Sai with Marek's implementation)
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Linear response calculation with finite difference ddk
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Provides coherent number for comparison with
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finite difference calculations of Z* and piezo coefficients
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3. alas_piezo_clampedion.in
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Clamped ion piezoelectric coefficients from finite difference
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calculation of the polarization under macroscopic strains
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(ions fixed).
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4. alas_piezo_relaxedion.in
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Relaxed ion piezoelectric coefficients from finite difference
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calculation of the polarization under macroscopic strains
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(relaxed ions).
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