Thanks, it looked unusual. Removing "|| 13" fixes it, i.e. (for others)
# Li, Si
sub rkm4_5 {
my ($a) = @_ ;
if ( $a == 3 || $a == 14 ) {
return 1;
} else {
return 0;
}
}
On Fri, Jun 28, 2013 at 11:13 AM, Peter Blaha
wrote:
> The answer is simple: it is a bug.
The answer is simple: it is a bug.
As listed on the faq page http://www.wien2k.at/reg_user/faq/rkmax.html
the necessary RKmax for Al and O are both 6.5.
Therefore the spheres should be "equal".
These RKmax estimates come from total energy tests of an atom in a
simple box.
For Al, however, t
As a follow up, can I request a little more information comparing the
New and Old setrmt algorithms perhaps in a FAQ. I just noticed a very
large difference between them for bulk LaAlO3, e.g.
Old:
atom Z RMT-max RMT
1 8.0 1.77 1.77
2 13.0 1.77 1.77
3 57.0 2.5 2.5
New
a
I've updatedhttp://www.wien2k.at/reg_user/faq/rkmax.html
Maybe it helps if I put a link in w2web in the initialization section next to
the
RKmax input/editing ? (But which experienced user is using w2web for
intialization ?)
Am 27.06.2013 16:49, schrieb Stefaan Cottenier:
One week ago,
One week ago, a two-question survey was posted on this mailing list.
Here comes the result and a discussion/interpretation of the data.
The goal of the survey was to collect quantitative information on the
following hypothesis:
"In the transition from code development to code usage, inevitable
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