[Pw_users] New PWscf version
Stefano Baroni
pw_users@pwscf.org
Wed, 25 Feb 2004 19:59:43 +0100
A new version (2.0) of the PWscf package is available for
download on the web site http://www.pwscf.org. The new version
contains many changes, improvements, bug fixes. Everybody
who is using the PWscf package is encouraged to upgrade and
to report problems to the mailing list.
This release is another step towards full integration and
interoperability of PWscf with the Car-Parrinello codes
FPMD and CP. The entire updated package is available for
download from http://www.democritos.it
Major changes:
- various bug fixes
- automatic installation procedure via a "configure" script
- new features:
- noncolinear magnetism
- transition paths and barriers with the Nudged Elastic Band (NEB)
method (also available with CP and FPMD)
- new algorithms for structural relaxation
- effective charges with ultrasoft pseudopotentials and linear=20
response
Incompatibilities:
- files produced by preceding versions may be unreadable
Note that the Gamma-point version of the code for electronic-structure
self-consistent calculation has been merged into the main code.
---
Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / =1E[+39] 040 3787 406 (tel) -528=20=
(fax)=