Search found 61 matches

by stiwari
Thu Jul 17, 2025 6:27 pm
Forum: General discussion
Topic: For epw5.9, how to obtain mode-resolved mobility
Replies: 4
Views: 6377

Re: For epw5.9, how to obtain mode-resolved mobility

Hi Donglin, Attached is a patch that should be useful for choosing specific modes for transport. This patch introduces an input parameter "mode_res_tr" using which you can choose which mode you want to eliminate. E.g., For removing first three modes, mode_res_tr = 1,2,3 See the attached epw2.in file ...
by stiwari
Wed Jul 16, 2025 3:54 pm
Forum: General discussion
Topic: For epw5.9, how to obtain mode-resolved mobility
Replies: 4
Views: 6377

Re: For epw5.9, how to obtain mode-resolved mobility

Dear Donglin, There isn't much meaning associated with a mode-resolved mobility since it is not a physical observable. To analyze the effect of different modes on carrier transport, mode resolved scattering rates should be enough. However, if you still want to obtain that then an easier ...
by stiwari
Mon Jul 14, 2025 9:18 pm
Forum: Running the code
Topic: Converged Phonon Frequency
Replies: 1
Views: 1423

Re: Converged Phonon Frequency

Dear Patrick, The difference does not seem that great to me if you compare (about 0.06 meV). However, I agree that the symmetry should be preserved. It is difficult to debug with the information you have provided. Can you attach all your input files, including the BZ-path you have used to obtain the ...
by stiwari
Wed Jun 04, 2025 5:37 pm
Forum: General discussion
Topic: EPW fail to calculate the electron-phonon matrix elements in the Wannier representation
Replies: 2
Views: 9107

Re: EPW fail to calculate the electron-phonon matrix elements in the Wannier representation

Hi Jack, The step where the error has occurred means something is wrong with the phonon (ph.x) related calculations. Check the files inside the "save" folder which you must have generated using pp.py. If the error persists then post the .out and .in files which will help us debug. Best regards ...
by stiwari
Sun May 25, 2025 10:05 pm
Forum: General discussion
Topic: Abnormal Phonon Spectrum in EPW Including Quadrupole Polarization
Replies: 7
Views: 52746

Re: Abnormal Phonon Spectrum in EPW Including Quadrupole Polarization

Hi,

Can you kindly provide more information (including all input and output (.out) files) to debug the issue you are facing.

Best regards,
Sabya.
by stiwari
Sat May 17, 2025 12:11 am
Forum: General discussion
Topic: Inquiry About EPW Support for Spin-Polarized Calculations (nspin=2)
Replies: 1
Views: 13401

Re: Inquiry About EPW Support for Spin-Polarized Calculations (nspin=2)

Hello Taifeng, It is true that EPW currently does not support spin-polarized calculations. There are ongoing efforts in that direction and hopefully in the later half of this year we might have support for spin-polarized calculations inside EPW. However, you can include the spin-polarized bands (not ...
by stiwari
Mon Mar 24, 2025 10:31 pm
Forum: Running the code
Topic: cannot reproduce the example of SiC
Replies: 3
Views: 23616

Re: cannot reproduce the example of SiC

Hi Xiang xing, What I can see from the output is that the Fermi-level, Temperature, and the Fermi surface thickness are different in all three calculations. file 1: Fermi Surface thickness = 2.802849 eV Golden Rule strictly enforced with T = 0.017235 eV Gaussian Broadening: 0.100000 eV, ngauss= 1 ...
by stiwari
Sat Mar 01, 2025 11:20 pm
Forum: Running the code
Topic: The program cannot run when epw reproduces the phonon spectrum
Replies: 8
Views: 118507

Re: The program cannot run when epw reproduces the phonon spectrum

Hi Fale li,


Your path2.dat file which you have attached has no points and is empty. That results in divide by 0 error since nktotf is 0. Please provide a correct path2.dat file.

Best regards,
Sabya.
by stiwari
Sat Feb 01, 2025 10:18 pm
Forum: General discussion
Topic: Discrepancy between input and output Electronic Density
Replies: 5
Views: 70494

Re: Discrepancy between input and output Electronic Density

Hi Giuseppe, The Fermi-level is found by using a bisection method (iterative) since its a root-finding problem. However, there is an upper-bound to the number of iterations. That means, once the max number of iterations is reached and the relative error (which is 1e-5) between previous and current ...
by stiwari
Sat Feb 01, 2025 9:58 pm
Forum: General discussion
Topic: How to solve the problem "Error in routine prtmob (1): The carrier density is 0"
Replies: 1
Views: 16784

Re: How to solve the problem "Error in routine prtmob (1): The carrier density is 0"

Hi,

You need to delete the restart files (restart.fmt, F*) present in your directory when you change the fine-grid of your calculation.

Best regards,
Sabya.