Comment 21 for bug 1783785

Dear Nick and Roberto,

I'm writing just tolet you know that I was able to compile the latest
trunk version. In ourmost modernmachines itcompiled without problems. On
the slightly oldermachines I just had to take care of two OPEN sentences
that use the NEWUNIT flag, apparently not supported by the 11.0 version
ofintel compiler. I solved the issue just by assigning number 99 to the
unit. It's not a big issue, but it may be useful for you to know of this
potential problem...

Well, I tried the off-site calculation on the gold dimer. For a fixed
geometry, the differences in the forces between on-site and off-site
calculations are of the order of 0.02 eV/Ang for the gold dimer, which
will cause at most a 0.02 Ang difference in the equilibrium bond distance,
so a very small difference in this case.

What I did observe is that the off-siteformalism converges much faster! So
even if more matrix elements are calculated, it is much more efficient at
least formy problem. So more accurate and more efficient at the same time
(a rare thing to see). I will continue to use this trunk version for now.
Thank you both for your valuable help. I hope to start productive runs and
not to bother you for some time!

Andres