Quantum Espresso

Owned by Indy Siva
Last updated: Apr 01, 2016
2 min read

Title

Quantum ESPRESSO is an Open Source distribution. Authors 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).

Usage

module load qe/5.3.0
 
ls /sw/qe/espresso-5.3.0/bin
 
average.x  dynmat.x   generate_rVV10_kernel_table.x  kpoints.x             phcg.x      projwfc.x       q2qstar.x               turbo_eels.x

bands.x    epsilon.x  generate_vdW_kernel_table.x    lambda.x              ph.x        pw2bgw.x        q2r.x                   turbo_lanczos.x

bgw2pw.x   ev.x       importexport_binary.x          ld1.x                 plan_avg.x  pw2gw.x         q2trans_fd.x            turbo_spectrum.x

cppp.x     fd_ef.x    initial_state.x                manypw.x              plotband.x  pw2wannier90.x  q2trans.x               wannier_ham.x

cp.x       fd_ifc.x   input_tmp.in                   matdyn.x              plotproj.x  pwcond.x        qe_input.xml            wannier_plot.x

d3.x       fd.x       iotk                           molecularpdos.x       plotrho.x   pw_export.x     spectra_manipulation.x  wfck2r.x

dist.x     fqha.x     iotk_print_kinds.x             neb.x                 pmw.x       pwi2xsf.x       sumpdos.x               wfdd.x

dos.x      fs.x       iotk.x                         path_interpolation.x  pp.x        pw.x            turbo_davidson.x        xspectra.x

 

Installation

module load library/atlas/3.10.2
./configure --prefix=/sw/qe/espresso-5.3.0
make all
 
 

 

Reference

  1. http://www.quantum-espresso.org/download/