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ph.x electron-phonon coupling matrix elements
23 Mar 2018 — The input variable electron phonon='interpolated' tells the ph.x code to do a linear interpolation of the electron-phonon matrix element ...
9 pages·583 KB
mpirun -np 4 /home/nfs3/smr3191/q-e/bin/ph.x -npool 4 < pb.ph.in > pb.ph.out ... the dynamical matrix and the electron-phonon matrix elements.
4.3 Calculation of electron-phonon interaction coefficients . ... properly calculated), from the dynamical matrix produced by ph.x. • PH/q2r.x: calculates ...
11 pages·239 KB
3) Matrix elements for electron-phonon coupling. Mauri, Zakharov, de Gironcoli, ... a PHonon (ph.x) and a then non-scf calculation with the flag calc isdp.
Electron-phonon matrix elements — dvscf for the calculation of electron-phonon matrix elements. In this tutorial we will show how to calculate ...
Shown are the e-ph coupling matrix elements (summed over phonon polarizations) ... Here, we use fully ab initio calculations to compute the electron-phonon ...
phononHsub' file containing electron-phonon matrix elements in a ... x 3 into single dimension: nModes #--- Read, reshape and expand e-ph matrix elements: ...
by Z Li2019Cited by 29 — We find that the GW self-energy renormalizes the DFT-LDA e-ph matrix elements non-uniformly across the BZ, and enhances the e-ph coupling constant by a factor ...
Hi Can I do electron-phonon calculation using ph.x in two steps as below. ... it is in principle possible to compute electron-phonon matrix elements for ...
by JD Noffsinger2011 — The key task of EPW is to calculate from first-principles electron-phonon matrix elements for a large number of electron and phonon wavevectors with a modest ...
92 pages·2 MB
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