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.
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.
module load site-local
- 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
module load development quantum-espresso/6.1/1
Example Job Scripts
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.)