It is currently Fri Sep 20, 2019 2:45 pm

Tell a friend!


Post new topic Reply to topic  [ 4 posts ] 
Quantum ESPRESSO 6.4 and EPW 5.1 
Author Message
Site Admin
User avatar

Joined: Wed Jan 13, 2016 7:25 pm
Posts: 573
University: Oxford
Post Quantum ESPRESSO 6.4 and EPW 5.1
Dear all,

The new version of QE 6.4 and EPW 5.1 have been released. You can find information on how to install it at http://epw.org.uk/Main/DownloadAndInstall

New development in EPW 5.1 includes:
* Support for USPP
* Improvements to the cumulant spectral functions (computed with both convolution and FFT)
* New Wigner-Seitz cell construction
* Speed and memory optimizations for mobility calculations
* k-point symmetry support for homogeneous BTE
* Linear mixing with BTE
* Introduction of a "qwindow" to reduce the required number of q-points to be calculated
* Load balancing on active k-points among cores.
* Indirect absorption corrections while reading external eigenvalues
* Optimizations in the case of ultra-dense grids
* Exact velocity calculations with vme (read .bvec from new w90)
* Various modularization of the code.
* Removed input variables:
- time_max
* New input variables:
- use_ws
- vme variable now working

Important notice: the examples in EPW/examples/ refer to the examples for the tutorials (see EPW website). Those examples are not always up to date as they are not tested automatically.
Therefore I strongly recommand to use the examples provide in the QE/test-suite/epw_*
Those examples are automatically tested and should therefore always be working with the current version and a benchmark reference is provided.

Known issue: There is a problem with the EPW/bin/pp.py to convert the dyn files from text to .xml.
Therefore if you make a phonon calculation with SOC, make sure to put .xml in the input of the phonon code like:
Quote:
fildyn = 'si.dyn.xml',

This will force the phonon code to produce .xml files.

Happy EPWing !

_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK


Tue Mar 19, 2019 2:06 pm
Profile E-mail

Joined: Mon Dec 17, 2018 12:43 pm
Posts: 25
University: Faculty of sc 'rbt'
Post Re: Quantum ESPRESSO 6.4 and EPW 5.1
Hello Sir
i get a problem on the install of the newest version
Code:
All done. ERROR: only 72 out of 73 tests passed.
Failed test in:
   /home/lphe-ms/qe_release_6.4/test-suite/epw_mob_ibte_sym/
Makefile:71 : la recette pour la cible « run-tests-epw-parallel » a échouée
make: *** [run-tests-epw-parallel] Erreur 1



and when i run the epw i get
Code:
Parallel version (MPI), running on     4 processors

     MPI processes distributed on     1 nodes
     K-points division:     npool     =       4

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine epw_readin (5010):
     reading input_epw namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0



such i can run the same input on the old version and i didn't have any problem


Best Regard


Fri Mar 22, 2019 3:35 pm
Profile E-mail

Joined: Tue Mar 21, 2017 7:11 pm
Posts: 9
University: BinghamtonUniversity
Post Re: Quantum ESPRESSO 6.4 and EPW 5.1
Hi,

This looks like a problem in running the code. Your input file is not correct for the new version of the code. If you have used the same input (which runs fine) from the old version, you may have a input flag that exists in the old version and which may not exist in the new version. For example, If I remember correctly, parallel_q does not exist in the new version.

Best,
Hari Paudyal
SUNY-Binghamton


Fri Mar 22, 2019 7:41 pm
Profile E-mail

Joined: Mon Dec 17, 2018 12:43 pm
Posts: 25
University: Faculty of sc 'rbt'
Post Re: Quantum ESPRESSO 6.4 and EPW 5.1
Hi


Thanks a lot it's working well now

Best Regards


Tue Mar 26, 2019 11:26 am
Profile E-mail
Display posts from previous:  Sort by  
Post new topic Reply to topic  [ 4 posts ] 


Who is online

Users browsing this forum: No registered users and 1 guest


You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum

Search for:
Jump to:  
Powered by phpBB © phpBB Group.
Designed by Vjacheslav Trushkin

(All content on this board is governed by and is the sole responsibility of the board administrator.)


Gratis forum Free forum hosting| gratis phpbb3 forum | phpbb3 styles