EPW Forum

Respected H. Lee, I have tried to use modified ph.x for spin-orbit non-collinear case but is is showing an error like this: [b]Error in routine phq_readin (1): el-ph coefficient calculation disabled in noncolinear/spinorbit case[/b] How can i calculate el-ph matrix elements for spin-orbit case ...

Hello developers,
I have a doubt regarding whether electron-electron scattering is included in EPW code in the context of mobility calculation?

Thanks with regards
Sourav Rudra
PhD Student
JNCASR,India

The path in which phonon dispersion is calculated is X to Gamma to Z, so origin to Z direction is problematic in this case.

Hello, I have attached here the phonon dispersion generated from Quantum Espresso, Yes I am saying about Phonon dispersion from Quantum Espresso. I have used 24x24x24 kmesh for scf and 6x6x6 qmesh for phonon. Conv_thr is 1.0d-14 for both scf and phonon. with using same parameter in 2% and 1% bi ...

Hello developers, I am trying to calculate the phonon dispersion of strained system. The unstained system is stable with no negative frequency in the phonon dispersion. 2% tensile bi-axial strain also have no negative frequency in phonon dispersion but 1% tensile bi-axial strain phonon dispersion ...

Hello developers, I am trying to follow the hole mobility calculation of C-BN as mentioned in the EPW 2021 school in Tutorial Wed.4. I followed the following parameters as given in that pdf " Note: for reference, if you use ecutwfc = 100, nk1=nk2=nk3 = 10, nq1=nq2=nq3 = 5 ! and nkf1=nkf2=nkf3=nqf1 ...

Hello developers, I have tried to do mobility calculation for GaN using the input files available on the EPW website. In case of hole concentration with 1E20, the code is not running, writing "The carrier density is 0". I looked some discussion with the same context in the forum, So to get mobility ...

Thank you for the information.
Thanks with regards
Sourav Rudra
PhD student
JNCASR, Bengaluru, India

Thank you for clarifying me. I will try with this. Also, Is there ant tutorial example regarding this? I want to know about the scissor term in epw input, it says that it is used for band gap correction. So if i am doing a calculation without any band gap correction in a semiconductor and running ...

Hello developers,
I want to know whether the recent version of EPW ( Version 5.5 within QE v 7.1 ) can support DFT + U in the context of calculation of mobility.

Thanks with regards
Sourav Rudra
PhD student
JNCASR, Bengaluru India