Introduction

An integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

Citing the software

From the web site:

Quantum ESPRESSO is an Open Source distribution. We shall greatly appreciate if scientific work done using Quantum ESPRESSO will contain an explicit acknowledgement and the following reference:

P. Giannozzi, et al J.Phys.:Condens.Matter, 21, 395502 (2009) http://dx.doi.org/10.1088/0953-8984/21/39/395502 . (BibTeX format).

Please also see the user documentation of each specific package for further recommended citations.

Web Page

Official web site

Versions

6.1 Flavours

1

Caveat

Users have reported this version to be running slowly for at least some workloads, as of 16/7/2018. This has been confirmed, and efforts are ongoing to provide an improved version which will supersede this flavour.

Architecture

x86_64

Group

module load site-local

Build Details

Compiled with:

intel/compiler/64/2016.3.210
intel/mpi/64/2016.3.210
intel/mkl/64/2016.3.210
gcc/4.9.3
CC=icc
FC=gfortran
LD=xild
AR=xiar
CFLAGS=’-O3 -xHost -DNDEBUG -fp-model precise -fp-model source’
without HDF5 ( hdf5_qe.f90 fails to compile due to errors)
with internal BLAS, LAPACK, FFTW

Supports:

pw
ph
pwcond
neb
pp
pwall
cp
tddfpt
gwl
upf
xspectra
couple
epw
gipaw
w90
want
west
yambo
plumed
d3q

But not:

Usage

module load development quantum-espresso/6.1/1

Commands are:

average.x
ev.x
generate_vdW_kernel_table.x
manypw.x
plotproj.x
pwi2xsf.x
upf2casino.x
bands.x

etc.

Example Job Scripts

None yet.

Status

Passes 178 of 181 tests.

Two are not run (ldl) and pw_pawatom gives:

More data in benchmark than in test: ef1.
p1
ERROR: absolute error 2.20e-01 greater than 1.00e-01. (Test: -0.52. Benchmark: -0.3.)
e1
ERROR: absolute error 4.00e-05 greater than 1.00e-06. (Test: -328.23191. Benchmark: -328.23187.)
n1
ERROR: absolute error 2.00e+00 greater than 1.50e+00. (Test: 4.0. Benchmark: 6.0.)

Quantum Espresso