ELPH DECOMPOSE

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ELPH_DECOMPOSE = [string]
Default: ELPH_DECOMPOSE = VDPR 

Description: Chooses which contributions to include in the computation of the electron-phonon matrix elements.

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The electron-phonon matrix element can be formulated in the projector-augmented-wave (PAW) method in terms of individual contributions. Each contribution can be included by specifying the associated letter in ELPH_DECOMPOSE. We suggest two different combinations to define matrix elements:

ELPH_DECOMPOSE = VDPR

"All-electron" matrix element

ELPH_DECOMPOSE = VDQ

"Pseudo" matrix element

Available contributions

V

$g^{(\text{V})}_{m \mathbf{k}', n \mathbf{k}}$

D

$g^{(\text{D})}_{m \mathbf{k}', n \mathbf{k}}$

P

$g^{(\text{P})}_{m \mathbf{k}', n \mathbf{k}}$

R

$g^{(\text{R})}_{m \mathbf{k}', n \mathbf{k}}$

Q

$g^{(\text{Q})}_{m \mathbf{k}', n \mathbf{k}}$

For more details, please refer to Ref..