Supercell will NEVER reduce the unit cell parameters.
Probably you did it already in your first Au calculations !
Did you optimize the volume ?? After optimize.job the struct file
contains the lattice parameters from your last calculation!
PS: I don_t know what you want to simulate, but a
Thanks very much for you help, I have made the changes that you suggested.
In a related calculation, I created a supercell of a gold lattice and
introduced a chromium atom in order to model chromium atoms in
substitutional sites. I followed the guidelines in the users guide and
everything in the
I checked your scf and struct files:
a) Please use identical RMT for Ru for the 2 cases. Since RuO2 forces
you to have r(Ru)=2.0), use it also for hcp-Ru.
(I don't think the effect will be very large, but ...)
b) You cannot do these calculations with just ONE k-point !
For metallic Ru you
Dear Prof. Blaha,
Thank you very much for the detailed explanation regarding the treatment of the
core 1s state of Be. I can now understand much better how?the calculation for
the core state?is being done. If there is any paper or document describing the
treatment of the core state in detail,
I have been reading all the messages about the electron density at the Be
nucleus under compression and would like to say a few things. My background is
in experimental nuclear physics and I am very interested to undertsand
quantitatively the results of electron capture experiments in
The construction of atomic spheres with a certain RMT is only a mathematical
trick to obtain nicely represented wave functions and potentials in a
convenient way. Of course there is a weak dependency of results on RMT, because
series expansions converge better or worse with different RMTs, but
I'd have to recheck how the Fe-Isomershift core contributions change under
pressure, but the longer I think about the problem, the more I understand
that the Be-1s density gets more delocalized under compression.
If the neighbors are far away, the Be 1s orbital sees for long time a kind of
Z/r
There is no physics involved in constraining the 1s wavefuction to zero at
an arbitrary radius RMT. It is anyway constrained to be zero at r=infinity
and only this is meaningful.
It seems pretty clear that the results are as they are, whether you like it or
not.
If you want to cheat the
A few comments, and perhaps a clarification on what Peter said.
Remember that while Wien2k is more accurate than most other DFT codes,
it still has approximations with the form of the exchange-correllation
potential and in how the core wavefunctions are calculated. Hacking by
applying unphysical
let me comment. I do not recommend to use the Lundin-Eriksson functional.
While the contact hyperfine field for 3d atoms is improved, we realized
that it violates important sum rule for the exchange-correlation hole,
which is imposed by the density functional theory. This brings several
Small suggestion -- you may want to make the Be RMT rather larger than that
for O. You can check in case.outputm for how much charge is leaking out of
the core for the states of interest, and adjust. (I suspect that this won't
make much difference.)
2010/4/19 Amlan Ray amlan_ray2005 at yahoo.com
Hi,
I must admit that I don't know the physics of electron capture
measurements, but a few thoughts:
a) Electron density at the nucleus ??? What kind of nucleus ?? A point
nucleus (r=0) or a nucleus of finite size ?? Do you need the density at
r=0 or an average over the volume of the nucleus
Dear Stefaan,
Thank you for your detailed message suggesting to check several things. I have
now done those calculations and let me discuss the results and my thoughts.
?
Regarding the question whether the 1s electron density at the nucleus should
increase because of the compression of the
Dear Prof. Blaha,
I have run BeO lattice case (space group P63mc) using WIEN2K code and found
that the Be 1s state energy is = -6.204169219 Ry and the electron density at Be
nucleus (RTO001) due to 1s core state is = 34.428627. Then the code was run
again by reducing the BeO lattice parameters
I have run BeO lattice case (space group P63mc) using WIEN2K code and
found that the Be 1s state energy is = -6.204169219 Ry and the electron
density at Be nucleus (RTO001) due to 1s core state is = 34.428627.
(just to fill out a small detail: the fact that you are able in this
case to
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