Search found 415 matches
- Mon Jul 18, 2022 4:23 pm
- Forum: General discussion
- Topic: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.
- Replies: 10
- Views: 6016
Re: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.
Dear Prachi: Even if you used the default value for the acoustic sum rule, you can calculate the phonon dispersion with EPW starting from the interatomic force constants obtained by q2r.x ; please check the post above by Hari. This is the same as done in matdyn.x and I would like to suggest you to c...
- Wed Jul 13, 2022 9:23 pm
- Forum: General discussion
- Topic: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.
- Replies: 10
- Views: 6016
Re: Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.
Dear Prachi:
Could you provide all inputs and outputs for the generation of phonon dispersions with ph.x (+q2r.x, matdyn.x, etc.) and EPW?
Sincerely,
H. Lee
Could you provide all inputs and outputs for the generation of phonon dispersions with ph.x (+q2r.x, matdyn.x, etc.) and EPW?
Sincerely,
H. Lee
- Tue Jul 05, 2022 4:16 pm
- Forum: Running the code
- Topic: error on running mgb2 example
- Replies: 1
- Views: 1815
Re: error on running mgb2 example
Dear Sumit Kukreti: Starting from EPW v5.4, the input keyword of kmaps is removed: https://docs.epw-code.org/doc/Releases.html#epw-v5-4 So you need to remove kmaps in your epw.in . PS) I confirmed this change was already made in the mgb2 example folder (EPW/examples/mgb2/epw) starting from QE v6.8 i...
- Tue Jun 28, 2022 6:44 pm
- Forum: Running the code
- Topic: Error in routine calbec (3): size mismatch
- Replies: 3
- Views: 3039
Re: Error in routine calbec (3): size mismatch
Dear jsli21: (from your epw.in) nbndsub = 4 ... proj(1) = 'Pb:sp3' (from your nscf.in) &system ... nat= 2 , ... / Since your system has two atoms per unit cell and you are using four projections per atom, nbndsub should be 8, NOT 4. Additionally, it is not directly related to your issue, but rigorou...
- Mon Jun 27, 2022 4:30 pm
- Forum: Running the code
- Topic: Error in routine calbec (3): size mismatch
- Replies: 3
- Views: 3039
Re: Error in routine calbec (3): size mismatch
Dear jsli21:
Could you provide nscf.in and full outputs of nscf.out and epw.out?
Sincerely,
H. Lee
Could you provide nscf.in and full outputs of nscf.out and epw.out?
Sincerely,
H. Lee
- Mon Jun 27, 2022 4:27 pm
- Forum: Running the code
- Topic: help ! forrtl: severe (174): SIGSEGV, segmentation fault occurred
- Replies: 2
- Views: 3279
Re: help ! forrtl: severe (174): SIGSEGV, segmentation fault occurred
Dear Michael Kong:
(from your nscf.in)
Sincerely,
H. Lee
(from your nscf.in)
EPW is not compatible with nspin=2. Also it doesn't work with LDA+U....
ibrav = 12
lda_plus_u = .TRUE.
nat = 4
nspin = 2
ntyp = 3
...
Sincerely,
H. Lee
- Wed Jun 22, 2022 3:01 pm
- Forum: General discussion
- Topic: 2D materials and EPW
- Replies: 4
- Views: 34335
Re: 2D materials and EPW
Dear jhosamelly:
The new version (EPW v5.5) also doesn't officially support the electron mobility of 2D materials.
We are still working on it.
Sincerely,
H. Lee
The new version (EPW v5.5) also doesn't officially support the electron mobility of 2D materials.
We are still working on it.
Sincerely,
H. Lee
- Mon Jun 06, 2022 3:34 pm
- Forum: Running the code
- Topic: Error in routine read_ephmat
- Replies: 1
- Views: 1745
Re: Error in routine read_ephmat
Dear qdhao: You are encountering the issue with large memory footprint and you need to check my previous post at https://forum.epw-code.org/viewtopic.php?p=4497#p4497 . Well, this is not related to your issue, but I would suggest you to use norm-conserving pseudopotentials. Rigorously speaking, both...
- Sun Jun 05, 2022 4:23 pm
- Forum: General discussion
- Topic: Possibly inefficient call to ZAXPY and proposed performance enhancement
- Replies: 2
- Views: 2397
Re: Possibly inefficient call to ZAXPY and proposed performance enhancement
Dear Tianqi Deng:
Thank you very much for your fix.
Your fix clearly eliminates copy-in/copy-out here.
Even if in your fix, zaxpy deals with non-stride-1 access, usually dims is small and the size of temporary array for copy-in/copy-out is large; so your fix is more efficient.
Sincerely,
H. Lee
Thank you very much for your fix.
Your fix clearly eliminates copy-in/copy-out here.
Even if in your fix, zaxpy deals with non-stride-1 access, usually dims is small and the size of temporary array for copy-in/copy-out is large; so your fix is more efficient.
Sincerely,
H. Lee
- Fri May 27, 2022 5:06 pm
- Forum: General discussion
- Topic: Error in routine read_frequencies
- Replies: 9
- Views: 7988
Re: Error in routine read_frequencies
Dear Ray: With the current version of the code, there are not many options. Basically, you need to change the value of input keyword max_memlt (https://docs.epw-code.org/doc/Inputs.html#max-memlt) so that this value is larger than your memory footprint. PS) Usually you need to reserve more memory pe...