Search found 94 matches

by Vahid
Tue Nov 16, 2021 6:40 pm
Forum: General discussion
Topic: Negative scattering rates
Replies: 0
Views: 87

Negative scattering rates

Dear EPW users, When calculating the momentum relaxation time using the following line in the transport.f90 of QE-6.8 vel_factor(ibnd, jbnd) = DDOT(3, vkk(:, ibnd), 1, vkq(:, jbnd), 1) / & DDOT(3, vkk(:, ibnd), 1, vkk(:, ibnd), 1) (Eq. 1) and later vel_factor(:, :) = one - vel_factor(:, :) (Eq. 2) I...
by Vahid
Wed Sep 15, 2021 9:07 pm
Forum: Running the code
Topic: Version of EPW used in Nano Letters, 20, 8861 (2020)
Replies: 2
Views: 1357

Re: Version of EPW used in Nano Letters, 20, 8861 (2020)

Dear Samuel,

Thank you for this clarification.

Best wishes,
Vahid
by Vahid
Thu Sep 09, 2021 5:22 pm
Forum: Running the code
Topic: Broken SOC in electron-phonon calculation in QE-6.8
Replies: 2
Views: 1133

Re: Broken SOC in electron-phonon calculation in QE-6.8

Hi hlee,

Thank you for this clarification.

Best,
Vahid
by Vahid
Thu Sep 09, 2021 12:57 pm
Forum: Running the code
Topic: Broken SOC in electron-phonon calculation in QE-6.8
Replies: 2
Views: 1133

Broken SOC in electron-phonon calculation in QE-6.8

Dear EPW Users, On the QE Github page, it states that for QE-6.8 * electron-phonon calculation in the non-colinear/spinorbit case is broken Does this refer to electron-phonon calculation with the EPW code? I am asking this because electron-phonon calculation can also be done with the Phonon code. I ...
by Vahid
Tue Aug 10, 2021 11:58 pm
Forum: Running the code
Topic: Segmentation fault with EPW-5.3.1
Replies: 3
Views: 437

Re: Segmentation fault with EPW-5.3.1

Dear H. Lee,

The lines are from epw.in in the diamond example that comes with the latest QE (q-e-qe-6.7MaX-Release).

Hopefully one of the developers can help.

Thanks,
Vahid
by Vahid
Mon Aug 09, 2021 7:29 pm
Forum: Running the code
Topic: Segmentation fault with EPW-5.3.1
Replies: 3
Views: 437

Segmentation fault with EPW-5.3.1

Dear EPW Community, I have installed the latest QE/EPW and tried the diamond example with the following input file for EPW: -- &inputepw prefix = 'diam' amass(1) = 12.01078 outdir = './' iverbosity = 0 elph = .true. epbwrite = .true. epbread = .false. epwwrite = .true. epwread = .false. nbndsub = 4 ...
by Vahid
Mon Jul 05, 2021 9:00 pm
Forum: Running the code
Topic: Version of EPW used in Nano Letters, 20, 8861 (2020)
Replies: 2
Views: 1357

Version of EPW used in Nano Letters, 20, 8861 (2020)

Dear EPW community, The above paper by Dr. Poncé and Prof. Giustino in Nano Letters, 2020, uses a pre release version of EPW. Has this version been released? They use only one k/q point along the vacuum. Could their results be obtained by the latest version of EPW? Any clarification on this question...
by Vahid
Fri Jul 02, 2021 6:36 pm
Forum: Running the code
Topic: Problem for calculation of TiSe2
Replies: 6
Views: 974

Re: Problem for calculation of TiSe2

Dear EPW users, On this thread, it is stated that "the current version of EPW doesn't support the 2D case". I am assuming that this is for polar materials. What about non-polar 2D materials such as graphene. Does EPW support non-polar 2D materials? Or should they be still treated as 3D with a few k/...
by Vahid
Sun Mar 08, 2020 10:17 pm
Forum: General discussion
Topic: Resistivity of Pb using BTE
Replies: 1
Views: 873

Resistivity of Pb using BTE

Dear EPW Community, In the Hands-on session on resistivity and mobility with EPW, the resistivity of Pb is calculated using the Ziman formula. Are there any reasons for not using BTE instead of Ziman formula given that Ziman formula is an approximation to BTE? Thank you, Vahid Vahid Askarpour Depart...
by Vahid
Sun Nov 03, 2019 8:57 pm
Forum: General discussion
Topic: electron-phonon coupling as reported in School2018 tutorials
Replies: 8
Views: 3949

Re: electron-phonon coupling as reported in School2018 tutor

Dear Carla,

Thank you for this clarification. I need to hack the ph.x code to remove the polar term. Simply setting epsil=.false. in the phonon calculation is not apparently enough.

Best,
Vahid