Keywords: user_guide

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# 1 Introduction

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Important notice: due to the lack of time and of manpower, this manual is only partially updated and may contain outdated information.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:

- Federico Grasselli and Riccardo Bertossa (SISSA) for bug fixes, extensions to Autopilot;
- Biswajit Santra, Hsin-Yu Ko, Marcus Calegari Andrade (Princeton) for SCAN functional;
- Robert DiStasio (Cornell)), Biswajit Santra, and Hsin-Yu Ko for hybrid functionals with MLWF; (maximally localized Wannier functions);
- Manu Sharma (Princeton) and Yudong Wu (Princeton) for dynamics with MLWF;
- Paolo Umari (Univ. Padua) for finite electric fields and conjugate gradients;
- Paolo Umari and Ismaila Dabo for ensemble-DFT;
- Xiaofei Wang (Princeton) for META-GGA;
- The Autopilot feature was implemented by Targacept, Inc.

This guide has been mostly writen by Gerardo Ballabio and Carlo Cavazzoni.

`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`.

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