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Quantum Espresso

Quantum Espresso

Owned by Indy Siva
Last updated: Apr 01, 2016

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/