[Pw_users] Quantum-Espresso v.4
Paolo Giannozzi
giannozz at nest.sns.it
Fri May 16 08:53:19 CEST 2008
Version 4.0 of the Quantum-ESPRESSO distribution is available for
download from the website http://www.quantum-espresso.org . This is a
major new release containing many improvements over previous versions:
- Better scalability on massively parallel machines: more arrays are
distributed and processed in parallel, thus removing CPU and memory
bottlenecks - CP has been demonstrated to run on up to 4000 processors
- Projector Augmented Wave (PAW) is implemented
- Calculation of NMR chemical shifts using GIPAW (Gauge-Independent PAW)
- Inclusion of the Wannier90 code (http://www.wannier.org/) for
calculation of maximally localized Wannier functions
- Many other minor improvements: cleanup, porting to new architectures,
many bugs fixed (and new bug opportunities added: please help
debugging!)
Everybody who is using the Quantum-ESPRESSO distribution is encouraged
to upgrade and to report problems to the mailing list.
The Quantum-ESPRESSO group
--
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Paolo Giannozzi, Democritos and University of Udine, Italy
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