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Quantum Espresso  
 
Quantum Espresso
Description 
Structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

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License Agreement and Citation Format
License Agreement


Citation Format 
If scientific work done using this code will contain an explicit acknowledgment and the following reference (Bibtex format):

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).

Note the form  Quantum ESPRESSO for textual citations of the code. Pseudopotentials should be cited as:
[PSEUDO] We used the pseudopotentials C.pbe-rrjkus.UPF and O.pbe-vbc.UPF from www.quantum-espresso.org. 

How to Access the Program 
 
Availability
Servers Versions Paths Parallelization Methods
Fuji 4.1.1 /apps/Espresso/espresso-4.1.1  MPI
4.2 /apps/Espresso/espresso-4.2 MPI
       
Aurora 4.2.1 /apps/Espresso/4.2.1 MPI

     
Axle 4.1.1 /apps/Espresso/espresso-4.1.1   MPI
4.0.4 /apps/Espresso/espresso-4.0.4  MPI
Using the Program
 
Additional Notes
 
Last Updated - 6th Oct 2011
 
     
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