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Electronic-Structure and Ab-Initio Molecular Dynamics Suite

Quantum ESPRESSO (formerly known as PWscf) is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW).

Features include: * Ground-state single-point and band structure calculations using plane-wave self-consistent total energies, forces and stresses * Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves) * Various exchange-correlation functionals, from LDA to generalized-gradient corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange (HF) and hybrid functionals (PBE0, B3LYP, HSE) * Car-Parrinello and Born-Oppenheimer Molecular Dynamics * Structural Optimization including transition states and minimum energy paths * Spin-orbit coupling and noncollinear magnetism * Response properties including phonon frequencies and eigenvectors, effective charges and dielectric tensors, Infrared and Raman cross-sections, EPR and NMR chemical shifts * Spectroscopic properties like K- and L1-edge X-ray Absorption Spectra (XAS) and electronic excitations

Package version:5.0-1


espresso (5.0-1) unstable; urgency=low

  [ Michael Banck ]
  * New upstream release (Closes: #673834).
  * debian/rules (override_dh_auto_clean, override_dh_auto_test): Updated for
    new directory structure.
  * debian/quantum-espresso.install: Likewise.
  * debian/quantum-espresso-data.install: Likewise.
  * debian/rules (override_dh_auto_clean): work-around for shipped binary in


This work was packaged for Debian by:

    Michael Banck <> on Sun, 12 Jun 2011 23:29:45 +0200

It was downloaded from:

Upstream Authors:

Paolo Giannozzi, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car,
Carlo Cavazzoni, Davide Ceresoli, Guido L. Chiarotti, Matteo Cococcioni, Ismaila
Dabo, Andrea Dal Corso, Stefano Fabris, Gu

Browse inside quantum-espresso_5.0-1_mips.deb

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