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feff8.20x6 with Lanczos recursion
Dear developers,
The new version feff8.20x6 is now available from CVS on tiziano. This will
likely be close to the release version of feff8.2, unless new bugs are
found. We are still working on the new FEFF8.2 document and new license
and copyright details.
Changes from feff8.20x5:
1) bug fixes:
a) dimensions of arrays for parallel runs (nph vs. nphx)
b) format statement fix in scfdat.f for Mac compiler by Francois Farges
c) new versions of padlib.f and padlib.h from Matt Newville
to fix problems with padlib on CRAY machines.
Thanks to J. Sims, Matt Newville, F. Farges, for help in troubleshooting
these problems. The new code now compiles and runs on all machines we've
tested it on, including many parallel platforms.
2) New fast recursion method FMS algorithm (BiCGStab) has been implemented.
This is important for calculations of XANES for big clusters.
For example Si 600 atoms with lx=2 runs 5.5 faster with BiCGStab than
with LU, and Cu 200 atoms, lx=3 runs 6 times faster than with LU.
Typical (recommended) usage for BiCGStab.
FMS rfms2 [lfms2] [minv toler1 toler2]
FMS 14.0 0 1 0.001 0.001
More details are given in the updated Feff8 doc. Further improvements
in storage requirements are possible, but require many coding changes and
will be reserved for future developments.
3) New extension to the MULTIPOLE card, in response to a suggestion
from Michel Jaouen
MULTIPOLE le2 [l2lp]
default: le2=0 (dipole only) and l2lp=0 (both l-->lp = l+/-1 channels)
le2 = 2 adds quadrupole transitions (works only with l2lp=0)
l2lp = +1 include only dipole l-->l+1 transitions
l2lp = -1 include only dipole l-->l-1 transitions
Please let us know if you spot any problems with this version.
Alexei Ankudinov
J. Rehr