[Wien] [Wien2k-announce] New Version of WIEN2k

[Peter Blaha]

Dear WIEN users,

A new version  WIEN2k_04.8 is on the web.

I'd like to thank in particular

L.Marks              for his improvements of  mixer and mini (see below) and

S.Cottenier, T.Andersen, F.Nastos and K.Jorissen        for their continuous
                     effort in answering questions on the mailing list

                     ... while I was on vacations.


The update contains significant changes in

SRC: run*_lapw: (it will now check for the presence of broyden files and
                 delete them (after a warning and a delay of 60 seconds,
                 unless you specify -NI). By default it will now run up to
                 40 cycles.
     min_lapw:  will delete any *broyd* and *tmpM files and copy .min_hess to
                .minrestart (unless -nohess is not given) at startup (unless
                -NI is specified (eg. when continuing after a crash).

                When an scf file (with valence-forces!) is present, it will
                jump to mini, generate a new struct file and continue with the
                minimization. So you can now:
                  generate struct file
                  init_lapw
                  run_lapw -fc 1
                  check if forces are bigger than eg 5mRy/bohr
                  min_lapw

                New switches  -p (adding parallel to the "default" job)
                              -sp (uses runsp instead of run in the default job

SRC_mixer: Modifications in the broyden scheme and optional additional input
           in case.inm (old input still works):
             scale_pw, scale_clm: (reduce pw-scale, increase clm-scale  when
                                   charge oszillations occur)
             nbroyd     (restarts the broyden after nbroyd (20) steps (moving
                        the restart from run_lapw to mixer)
           monitoring the broyden-performance (:DIRB), if "ANGLE" is too big,
             automatic restart
      The new parameters are not yet tested for too many systems and further
      finetuning might be necessary. Nevertheless in some difficult cases
      (magnetic surfaces,...) significant improvements were obtained.

SRC_mini: PORT option further improved. New default inM file (SRC_templates).
          Please see new UG for details (min_lapw and mini sections).

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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