Search found 293 matches

by hlee
Mon Sep 13, 2021 5:21 pm
Forum: Running the code
Topic: Restarting Eliashberg calculations for further temperatures
Replies: 2
Views: 87

Re: Restarting Eliashberg calculations for further temperatures

Dear tveskaeg: Please read my previous answer at https://forum.epw-code.org/viewtopic.php?p=3854#p3854 . Or please rerun calculations with the recent version of EPW. In general. I would suggest users to always use the recent version of code since several bugs or issues in previous versions were fixe...
by hlee
Thu Sep 09, 2021 5:02 pm
Forum: Compilation
Topic: Error of Calculating kgmap
Replies: 1
Views: 96

Re: Error of Calculating kgmap

Dear Y. Liao: Starting from EPW v5.3.0, we shouldn't use nosym=.true. in nscf.in . Please check the Releases page for EPW v5.3.0 at https://docs.epw-code.org/doc/Releases.html#epw-v5-3 Parallel version (MPI & OpenMP), running on 1024 processor cores Number of MPI processes: 16 Threads/MPI process: 6...
by hlee
Thu Sep 09, 2021 4:49 pm
Forum: Running the code
Topic: Broken SOC in electron-phonon calculation in QE-6.8
Replies: 2
Views: 144

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

Dear Vahid Askarpour: 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? No, it refers to the part for e-ph calculation in the phonon code (ph.x) of the Quantum ...
by hlee
Wed Sep 08, 2021 6:04 pm
Forum: Running the code
Topic: ndim<=0
Replies: 4
Views: 211

Re: ndim<=0

Dear harishpvv: I would like to add a few things to Hari's answer below: You can reduce the required memory by three ways; 1) using smaller nkf/nqf 2) lower wscut, and 3) using large number of cores. The main origin of the large memory footprint you encounter is the size of array akeri: akeri(lower_...
by hlee
Thu Sep 02, 2021 3:28 pm
Forum: Running the code
Topic: Inquiry about high k point mesh for interpolation and population SR
Replies: 2
Views: 145

Re: Inquiry about high k point mesh for interpolation and population SR

Dear jhosamelly: I noticed from the epw2.out that the k point mesh for interpolation is higher than the number of k-points inside fsthick * 1.2 in the full BZ. This might be the reason for the slow calculation. Is this a problem? How can I fix this? This is not a problem; the number printed in the l...
by hlee
Tue Aug 31, 2021 4:02 pm
Forum: General discussion
Topic: Possible bug in vmewan2bloch
Replies: 1
Views: 94

Re: Possible bug in vmewan2bloch

Dear jaemo.lihm: Thank you for reporting this. I think that in addition to this issue, this part has other issues and it should be removed (I already removed it in the private version) since it is unnecessary and harmful in some cases (for example, it can lead to gauge inconsistency in the optics mo...
by hlee
Wed Aug 25, 2021 5:29 pm
Forum: Running the code
Topic: python script error while preparing data set for epw
Replies: 6
Views: 231

Re: python script error while preparing data set for epw

Dear Maitryj: Regarding reading the inputs to EPW, three input keywords, outdir with prefix and dvscf_dir, are important. &inputepw prefix = 'pb', ... outdir = './tmp' dvscf_dir = '../phonon/save' ... For the example above, the tmp/pb.save folder points to the directory where nscf results, data-file...
by hlee
Mon Aug 23, 2021 3:41 pm
Forum: Running the code
Topic: python script error while preparing data set for epw
Replies: 6
Views: 231

Re: python script error while preparing data set for epw

Dear Maitryj:

It seems that the file of data-file-schema.xml doesn't exist in the directory of rs.save.
It should be there in order to perform some checks.

Sincerely,

H. Lee
by hlee
Thu Aug 19, 2021 3:39 pm
Forum: Running the code
Topic: Error:coarse k-mesh needs to be strictly positive in 1st BZ
Replies: 17
Views: 9291

Re: Error:coarse k-mesh needs to be strictly positive in 1st BZ

Dear Harish: Could you try the instructions described in my previous post: https://forum.epw-code.org/viewtopic.php?p=4075#p4075 In order to solve this issue, you need to use calculation='bands' instead of calculation='nscf' in nscf.in without nosym=.true. Please see the first item of the section "I...
by hlee
Wed Aug 18, 2021 5:31 pm
Forum: General discussion
Topic: mobility of polar two-dimensional materials
Replies: 3
Views: 132

Re: mobility of polar two-dimensional materials

Dear Weiqing Zhou: A few papers explicitly mention that they implemented such feature. I guess that all other papers might use EPW without modifications and in these cases, there might be issues. In some cases, there might be no issue, but now I am telling you the most general cases. One of the ways...