This guide covers the usage of the CP package, version 6.6, a core component of the QUANTUM ESPRESSO distribution. Further documentation, beyond what is provided in this guide, can be found in the directory CPV/Doc/, containing a copy of this guide.
Important notice: due to the lack of time and of manpower, this manual is only partially updated and may contain outdated information.
This guide assumes that you know the physics
that CP describes and the methods it implements.
It also assumes that you have already installed,
or know how to install, QUANTUM ESPRESSO. If not, please read
the general User's Guide for QUANTUM ESPRESSO, found in
directory Doc/ two levels above the
one containing this guide; or consult the web site:
http://www.quantum-espresso.org.
People who want to modify or contribute to
CP should read the Developer Manual:
Doc/developer_man.pdf.
CP can perform Car-Parrinello molecular dynamics, including variable-cell dynamics, and free-energy surface calculation at fixed cell through meta-dynamics, if patched with PLUMED.
The CP package is based on the original code written by Roberto Car and Michele Parrinello. CP was developed by Alfredo Pasquarello (EPF Lausanne), Kari Laasonen (Oulu), Andrea Trave, Roberto Car (Princeton), Nicola Marzari (EPF Lausanne), Paolo Giannozzi, and others. FPMD, later merged with CP, was developed by Carlo Cavazzoni, Gerardo Ballabio (CINECA), Sandro Scandolo (ICTP), Guido Chiarotti, Paolo Focher, and others. We quote in particular:
CP is free software, released under the
GNU General Public License.
See
http://www.gnu.org/licenses/old-licenses/gpl-2.0.txt,
or the file License in the distribution).
We shall greatly appreciate if scientific work done using the QUANTUM ESPRESSO distribution will contain an acknowledgment to the following references:
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, R. M. Wentzcovitch, J.Phys.: Condens.Matter 21, 395502 (2009)and
P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio Jr, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M .Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, J.Phys.: Condens.Matter 29, 465901 (2017)
Users of the GPU-enabled version should also cite the following paper:
P. Giannozzi, O. Baseggio, P. Bonfà, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli, P. Delugas, F. Ferrari Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, S. Baroni, J. Chem. Phys. 152, 154105 (2020)
Note the form QUANTUM ESPRESSO for textual citations of the code. Please also see package-specific documentation for further recommended citations. Pseudopotentials should be cited as (for instance)
[ ] We used the pseudopotentials C.pbe-rrjkus.UPF and O.pbe-vbc.UPF from
http://www.quantum-espresso.org.