2 People and terms of use

The PostProc package was originally developed by Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi (Univ. Udine), and many others. We mention in particular:

• Dong Yang and Qin Liu (JSG) for calculation of DORI (10.1021/ct500490b) and for spin-polarized ELF;
• Minsu Ghim (Seoul National U.) for Ji Hoon Ryoo's spin-current matrix elements (Phys. Rev. B 99, 235113) for spin Hall conductivity using Wannier interpolation, in pw2wannier.f90;
• Yang Jiao, Elsebeth Schröder, Per Hyldgaard (Chalmers) for the ppacf.x code;
• Alberto Otero-de-la-Roza for the pw2critic.x utility;
• Junfeng Qiao for improvements to plotband.x;
• Olivia Pulci, Adriano Mosca Conte, Davide Grassano (RomaII) for the pw2gw utility;
• Cyrille Barreteau and Alexander Smogunov (CEA) for magnetic anisotropy with the Force Theorem in projwfc.f90;
• Andrea Benassi (SISSA) for the epsilon utility, Tae Yun Kim and Cheol-Hwan Park (Seoul National University) for fixes to it;
• Dmitry Korotin (Inst. Met. Phys. Ekaterinburg) for the wannier_ham utility;
• Georgy Samsonidze (Bosch Research) for the interface with the Berkeley GW code, Fangzhou Zhao (Berkeley) for its extension to hybrid and meta-GGA functionals;
• The late Prof. Eyvaz Isaev for the Fermi Surface code;
• Natalie Holzwarth (WFU) for the PAW projection in code projwfc.f90;
• Takashi Koretsune and Florian Thoele (ETHZ) for noncollinear magnetisation support with USPP and PAW pseudopotentials in code pw2wannier.f90.
• Leopold Talirz (U.York) for extensions and fixes to pp.x.

PostProc 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.