Search found 109 matches

by Vahid
Fri Aug 08, 2025 4:52 pm
Forum: General discussion
Topic: QE wedge versus EPW wedge
Replies: 5
Views: 10273

Re: QE wedge versus EPW wedge

Dear Shashi, It seems that the reason we are getting two different wedge points is the EPW version. I was using QE-7.0 and in that version of EPW, wedge points are not the same as the latest development QE version. Perhaps this was a bug which got fixed at some point but there is no documentation on ...
by Vahid
Sat Aug 02, 2025 6:54 pm
Forum: General discussion
Topic: QE wedge versus EPW wedge
Replies: 5
Views: 10273

Re: QE wedge versus EPW wedge

Dear Shashi, Attached please see the EPW input files, and the epw.out file. The scattering rate includes 41917 kpoints. Attached is also the file mesh_k output by PW/tools/kpoints.x. There are 21084 wedge points. It is possible that the issue is related to the use of two different carbon atoms, C ...
by Vahid
Thu Jul 31, 2025 10:04 pm
Forum: General discussion
Topic: QE wedge versus EPW wedge
Replies: 5
Views: 10273

QE wedge versus EPW wedge

Dear EPW users, When I run graphene with a 500x500 k-grid, QE reduces the job to 21084 k-points in the wedge as expected. However, EPW creates a 41917 k-point wedge with the same k-grid. The issue is likely due to the use of a Gamma-centred BZ by QE versus a [0:1] k-grid by EPW. Are there any ...
by Vahid
Thu Jul 17, 2025 10:40 am
Forum: Running the code
Topic: IBTE for a metal
Replies: 7
Views: 35009

Re: IBTE for a metal

Dear Shashi,

Thank you for this clarification. I will use the develop branch to get the conductivity and then compare to BTE and IBTE results.

Best,
Vahid
by Vahid
Wed Jul 09, 2025 2:35 pm
Forum: Running the code
Topic: IBTE for a metal
Replies: 7
Views: 35009

Re: IBTE for a metal

Dear Shashi, Thank you for this clarification but the change in Fermi energy occurs before IBTE starts (input Fermi level=2.8249eV). Here is the relevant section of the output: ============================================================================================= BTE in the self-energy ...
by Vahid
Fri Jul 04, 2025 3:19 pm
Forum: Running the code
Topic: IBTE for a metal
Replies: 7
Views: 35009

Re: IBTE for a metal

Dear Shashi, I ran an IBTE calculation on the Pb (no SOC) example in the EPW folder. Attached are the input and output EPW files. The Fermi energy is set to 11.7176eV in the input. In the output near the end where the iterative conductivities are printed, the Fermi level is changed by EPW to 11 ...
by Vahid
Thu Jul 03, 2025 7:13 pm
Forum: Running the code
Topic: IBTE for a metal
Replies: 7
Views: 35009

Re: IBTE for a metal

Hi Shashi, Thank you for your input. Using assume_metal = .true. did result in getting the IBTE conductivities for different iterations. I was wondering what should the tag "int_mob" be for IBTE in metals? I set it to false and am getting ~ 54% of the expected conductivity. In addition, the input ...
by Vahid
Sat Jun 28, 2025 7:19 pm
Forum: Running the code
Topic: IBTE for a metal
Replies: 7
Views: 35009

IBTE for a metal

Dear EPW users, I have calculated the el-ph matrix elements for a metal with EPW-5.4.1 and have restarted to calculate the scattering rates and the IBTE. The following tags are set: elph = .true. epbwrite = .false. epbread = .false. epwwrite = .false. epwread = .true. wannierize = .false. scattering ...
by Vahid
Tue Apr 04, 2023 4:52 pm
Forum: Electron-phonon
Topic: Transition probability clarification
Replies: 1
Views: 63061

Transition probability clarification

Dear EPW Community, In transport.f90, the transition probability is defined as ! transition probability ! (2 pi/hbar) * (k+q-point weight) * g2 * ! { [f(E_k+q) + n(w_q)] * delta[E_k - E_k+q + w_q] + ! [1 - f(E_k+q) + n(w_q)] * delta[E_k - E_k+q - w_q] } The first term is absorption (+w_q) and the ...
by Vahid
Sat Mar 18, 2023 7:27 pm
Forum: General discussion
Topic: Emission vs. absorption coupling constant mismatch in Si
Replies: 3
Views: 22048

Re: Emission vs. absorption coupling constant mismatch in Si

Dear H. Lee, I changed the q-grid to 12x12x12, matching the k-grid. The electron and phonon dispersions from EPW match those of QE. The PSP is norm-conserving. After some digging into the code, I believe the mismatch between emission and absorption coupling constant comes from the phase factor exp ...