Wrong phonon band interpolation

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m.alidoosti
Posts: 4
Joined: Wed Oct 31, 2018 8:59 am
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Wrong phonon band interpolation

Post by m.alidoosti »

Dear EPW users,
When I try to calculate the electron-phonon couplingconstant for CuSbTe2, negative phonon frequencies appear. However, the electronic band structure is correctly interpolated by wannier. The weird negative frequencies appear when "plotband = .true." is set to present the interpolated plot. While, I obtain positive frequencies from ph.x when PAW pseudopotentials were adopted. youcan see both figures extracted from EPW and ph.x from https://mega.nz/#F!nXI20QJI!JfFXMdY8Y-0cjjhDUs8-vw . On the other hand, other types of the pseudo (NC and US ) have predicted instability at specificq points (related to commensurate supercell). To verify the results and eliminate the discrepancy another code, VASP, was used. Both VASP and quantum espresso predict the same stable phonon dispersion using PAW pseudo. Do you have any idea about this problem? Can this problem arise from the choice of the PAW pseudo? May this problem be related to wannier projections?
fanchem
Posts: 15
Joined: Sat Feb 18, 2017 7:37 am
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Re: Wrong phonon band interpolation

Post by fanchem »

PAW pseudopotentials are not supported in EPW.
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