Dear Martin,
Thank you for your suggestions and reminding me of the work of
Stefaan. I try again with this in mind.
Thanks
Tomas
"Dear Tomas,
at the moment I do not see something being obviously suspicious. Maybe
the culprit is some structural phase transition invalidating the
Dear Tomas,
at the moment I do not see something being obviously suspicious. Maybe
the culprit is some structural phase transition invalidating the
experimental structure you compare with. You might get one or two ideas
from Stefaan Cottenier's work?
Error Estimates for Solid-State
Dear Wien2k users,
I came across a problem with equilibrium atomic volume of
the BiNi compound. The experimental lattice is hexagonal
with a = 4.079 Angstroem, c = 5.359 Angstroem
(P. Villars, Pearson's Handbook: Crystallographic Data for Intermetallic
Phases)
However, the equilibrium
Since you ask for ideas and without really looking at the problem:
Assuming that the experimental numbers are correct, is this a room
temperature structure? The calculations are, of course, ground state
zero Kelvin, so things might go south if there is a phase transition
somewhere. Considering
wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von pieper
[pie...@ifp.tuwien.ac.at]
Gesendet: Dienstag, 10. November 2015 11:25
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] large deviation of atomic volume in BiNi compound
Since you ask
Dear Martin and Gerhard,
Thank you for your suggestions. Gerhard, thank you for mentioning this
experimental work. Will you please send me the pdf
of the article? I do not have access to it.
Regarding Martin's questions:
I tried to include magnetism
of the constituents by performing
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