Search found 415 matches
- Fri Apr 22, 2022 10:09 pm
- Forum: Running the code
- Topic: dis_spheres_first_wann larger error
- Replies: 5
- Views: 3136
Re: dis_spheres_first_wann larger error
Dear al7: First, I assume that you are performing spin-unpolarized calculation. I think that your chosen projections are not consistent with the number of Wannier functions. (from your *.win file) begin projections S:sp end projections num_wann = 18 Do you really want to use the sp hybrid orbital fo...
- Fri Apr 22, 2022 9:53 pm
- Forum: General discussion
- Topic: EPW error
- Replies: 5
- Views: 3013
Re: EPW error
Dear Hao Zhang: (from your ph.in) ... start_q=1, last_q=1, ... It seems that you split phonon calculations. Could you confirm that you correctly collected relevant phonon outputs in the save folder? In addition, could you provide log files generated from your job submission? Sincerely, H. Lee
- Thu Apr 21, 2022 5:30 pm
- Forum: Running the code
- Topic: Inconsistent EPW and PWSCF bands
- Replies: 5
- Views: 2410
Re: Inconsistent EPW and PWSCF bands
Dear Showkat: It is natural that you can achieve the good interpolation quality when using large number of k points in nscf calculations. You have to achieve the good interpolation quality even when using coarse grids and it can be done if you construct good (well localized, etc.) Wannier functions....
- Thu Apr 21, 2022 4:33 pm
- Forum: Running the code
- Topic: dis_spheres_first_wann larger error
- Replies: 5
- Views: 3136
Re: dis_spheres_first_wann larger error
Dear al7:
Could you show me your epw.in, epw.out and generated *.win and *.wout files?
Sincerely,
H. Lee
Could you show me your epw.in, epw.out and generated *.win and *.wout files?
Sincerely,
H. Lee
- Wed Apr 20, 2022 4:30 pm
- Forum: Running the code
- Topic: Inconsistent EPW and PWSCF bands
- Replies: 5
- Views: 2410
Re: Inconsistent EPW and PWSCF bands
Dear mirshowkat07:
In addition to Hari's answer, I would like to ask you to check the wout files generated after Wannierization; you can get the hints on what is going on.
Sincerely,
H. Lee
In addition to Hari's answer, I would like to ask you to check the wout files generated after Wannierization; you can get the hints on what is going on.
Sincerely,
H. Lee
- Wed Apr 20, 2022 4:24 pm
- Forum: General discussion
- Topic: Electronic transport properties based on the temperature dependent band structrue
- Replies: 1
- Views: 1608
Re: Electronic transport properties based on the temperature dependent band structrue
Dear Ying Chen:
Sincerely,
H. Lee
No, they are not implemented.Can calculations of electron transport properties such as electron scattering rate and mobility based on the temperature-dependent band structure be implemented in EPW?
Sincerely,
H. Lee
- Tue Apr 19, 2022 3:55 pm
- Forum: Running the code
- Topic: Out of bounds array access in EPW
- Replies: 2
- Views: 1236
Re: Out of bounds array access in EPW
Dear Nik: Thank you for your post. We are aware of some of these cases and we are preparing the new release with many number of changes in the code. But, if you provide log files which show in detail the OOB errors and let me know your environments such as compilers, libraries, etc., it helps much. ...
- Thu Apr 14, 2022 6:36 pm
- Forum: General discussion
- Topic: Regarding small negatve phonon frequency
- Replies: 1
- Views: 1728
Re: Regarding small negatve phonon frequency
Dear Showkat:
Negative phonon frequencies and additionally all phonon frequencies smaller than the value specified with eps_acustic (https://docs.epw-code.org/doc/Inputs.html#eps-acustic) are ignored in electron-phonon calculations.
Sincerely,
H. Lee
Negative phonon frequencies and additionally all phonon frequencies smaller than the value specified with eps_acustic (https://docs.epw-code.org/doc/Inputs.html#eps-acustic) are ignored in electron-phonon calculations.
Sincerely,
H. Lee
- Fri Apr 01, 2022 5:02 pm
- Forum: Compilation
- Topic: the compilation shut down at Calculating kgmap
- Replies: 1
- Views: 24521
Re: the compilation shut down at Calculating kgmap
Dear zhaoyi zhu: Parallel version (MPI & OpenMP), running on 128 processor cores Number of MPI processes: 4 Threads/MPI process: 32 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 Fft bands division: nmany = 1 It seems to me that you did the following: export O...
- Wed Mar 30, 2022 8:32 pm
- Forum: Running the code
- Topic: Hello. I have a question for vmef, dmef function, and I want to implement in electron self energy calculation.
- Replies: 3
- Views: 8239
Re: Hello. I have a question for vmef, dmef function, and I want to implement in electron self energy calculation.
Dear darjeeling: At first, I thought -3xx was -E3xx. What I doubt is that when vkk^2 is a combination of -E0x and -3xx of vkk, there are parts that become -3xx. As I said, I think that -3xx means E-3xx, that is, 10^(-3xx). In addition, I think that instead of the subroutine of selfen_elec_q, you had...