Quantum ESPRESSO


You can find the Quantum ESPRESSO page here and the newest donwloadable sources here.

Compilation

If you have access to the THEOS private page, check out some instructions here for the local clusters..

Tutorials from THEOS

Check out our tutorials on QE and more here.

Benchmark suites

Below there will be three different benchmark sets, for HTC, mixed HTC and HPC, and HPC. They are provided through AiiDA export files (so you need to install AiiDA to use them). We start with benchmark set #1

Benchmark set #1

  • This is a set of small structures that aims to cover most elements and most symmetries (details below). As such, it can be used as a standard test for code benchmarking or for high-throughput computing (HTC) proposals. The structures are taken from the OQMD database (Vinay Ishwar Hegde, Chris Wolverton); for each formula selected, the lowest energy structure (i.e. the bottom of the convex hull) has been selected, according to the OQMD calculations.
  • The OQMD structures are relaxed using VASP; in some cases, we ran an additional relaxation using QE.
  • The starting magnetization of the magnetic systems were set quite close to the final magnetic state after relaxation and scf convergence.
  • This AiiDA export benchmark set #1 contains both the structures and the pw scf calculations run from them, divided into groups according to magneticity/metallicity. You can import this file by typing in the command-line 
 verdi import benchmark_set_one.aiida
  • There are 54 structures in this set:
    • 15 non-magnetic & semiconducting,
    • 15 non-magnetic & metallic,
    • 12 magnetic & semiconducting,
    • 12 magnetic & metallic.
Note that magnetism is here always considered collinear.
The structures are classified in groups that you can list with the command (note: do not forget the -A option, that allows you to list groups that were created by a different user than yourself): 
 verdi group list -A -s structures_final_test_bench_small_v2
There are also the corresponding pw scf calculations, also in groups that you can list with the command 
 verdi group list -A -s pw_scf_final_test_bench_small_v2
  • The structures span 67 different elements, i.e. the full periodic table between Hydrogen and Barium (included) except Technetium, and all the elements between Hafnium and Bismuth (included). 13 different Bravais lattice are represented (the remaining one - face centered orthorhombic - seems to be very rare) as well as 14 different pointgroups and 29 different spacegroups.
  • This json summarizes some useful information on each structure - you can open it easily from any ipython shell, by typing 
 import json
 with open('benchmark_set_one.json') as f:
     info_dict = json.load(f)
info_dict will then contain a dictionary of the form: 
 { formula_1: {'start_mag': starting magnetization (given as a dictionary with the value assigned to each species),
               'is_magnetic': True or False,
               'is_metallic': True or False,
               'is_prerelaxed': True or False (True when a QE relaxation has been run on the structure),
               'oqmd_id': the ID of the initial structure in the OQMD database,
               'structure_uuid': UUID of the corresponding StructureData node in the AiiDA db,
               'pw_scf_uuid': UUID of the corresponding PW scf calculation in the AiiDA db,
               },
   formula_2: {...},
   ...,
 }


Old stuff

Quantum Espresso v.5.1, including the main PW routines.
espresso-5.1.tar.gz

Calls PHonon, ATOMIC, NEB, XSPECTRA, TDDFPT, PWGui, PWCOND upon request from "make".
Example: "make ph" command called within espresso directory downloads and compiles latest PHonon package.

Quantum Espresso v.5.0.3, including the patched versions of the modules PW, PHonon, ATOMIC, NEB, XSPECTRA, TDDFPT, PWGui, PWCOND: espresso-5.0.3.tgz