[Wien] WIEN2k_10

[Luis Balicas]

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Monday, June 07, 2010 11:02 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] WIEN2k_10

Dear WIEN2k users:

Late (but hopefully not too late) the WIEN2k_10.1 version is ready.

Version 10.1 is a  very important update.
There are several small bug fixes and improvements, particular important
changes are:

     * run_lapw (actually x lapw2) will insert EF into case.in1, which will
change all default
       energy parameters from 0.3 to EF-0.2.
     * The iterative diagonalization in SRC_lapw1 has been further improved.
     * The mpi-parallel versions have been made more secure (thanks to
L.Marks).
     * Support for modified Becke-Johnson potential (for band gaps).
     * Support for different "core-orbital selection" (lstart) and
core-density superposition.
     * DOS with single k-point (for large cells)

More details can be found at:    http://www.wien2k.at/reg_user/updates/

Regards
-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
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