Dear wien2k users and developers,
Small correction to previous mail, structure is saving in
case.struct file only.
Thanking you
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14.10.2013 18:33, Salman Zarrini wrote:
Dear Salman,
I think your case is very strange, so, being into despair, till our
experts think, let's precise:
1)
there are no unlimited restriction
on the machines. multiple (a, b and c)
machines which have the same installation of WIEN2K-12 (OS and
Dear Wien2k user,
I would be appreciated if anybody could answer two below questions
concerning to the muffin-tin radius(RMT):
1. The RMT should be usually reduced for some percent in surface
relaxation(MSR1a) as we know, however, for a correct comparison of
some physical
1. The RMT should be usually reduced for some percent in surface
relaxation(MSR1a) as we know, however, for a correct comparison of some
physical properties(surface energy, work function...) between a relaxed
and unrelaxed surface(to see the relaxation effects), if a new scf
should be again
Hi,
In general, the more the basis set (RMT_min*K_max) is large, the more the
results should be independent of the RMT. But in any case it is strongly
recommended to compare results only when they were obtained with same
parameters (e.g, RMT).
For you case, you can use either the original RMT
I would only worry about body centered type of structure you selected. It
has non-orthogonal lattice vectors, which is not compatible with the
present version of BerryPi (see Sheikh Jamil's post). Can you make it with
P-type lattice?
Oleg
On 2013-10-15 1:40 AM, Shwetha Gummula
Do grep -e RKM *.scf* which will give you the size of the matrix.
Also, how many k-points? I suspect that both is are large in which
case it is certainly possible to request too much memory for a 8Gb
machine although I am surprised that it fails with a 64Gb machine. If
RKM is large you may need
Dear Prof. Blaha and other wien2k users:
(I posted a similar message yesterday, apologies in case this appears as a
repeat; the first message has not appeared on the list, perhaps reflected
due to included images.)
Regarding tests of the hyperfine fields in aluminum metal, we had thought
about
Hi,
I guess I never suggested B=1 T, but anyway, what you should check
is if the calculated HFF vary linear with the applied field.
I could imagine that with such calculations where you should have some
artificial degeneracy of the 4 Al atoms, the TETRA method makes some
small problem.
The lattice constants in Table 2 of Solid State Sciences 14 1211 (2012)
[http://dx.doi.org/10.1016/j.solidstatesciences.2012.06.003] are:
a = 11.31, b = 3.84, c = 11.22 in Angstrom
but your struct file in StructGen shows:
a = 11.22, b = 11.31, c = 3.84 in Angstrom
On 10/14/2013 3:14 AM,
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