I suggest MSEC3 (rather than MSEC1). Hopefully MSEC1 still works, but I do
not really support it so it can go wrong.
On Mon, Nov 5, 2018 at 9:18 AM t...@theochem.tuwien.ac.at <
t...@theochem.tuwien.ac.at> wrote:
> For me this is a bit surprising to see such large :DIS when
> :ENE and :FER seem
For me this is a bit surprising to see such large :DIS when
:ENE and :FER seem to be so well converged. In addition
to what others have proposed in previous emails, like using
TEMP in case.in2, I would suggest to use MSEC1 (instead of MSR1)
in case.inm (this is just an idea for some experiment).
What you sent shows that the magnetic moments are "Walking". They were 3.77
at the start of what you sent, and are starting to converge to 3.74 at the
end. :FER shows similar behavior. This is *not* oscillation -- do not just
look at :DIS and :ENE.
HDLO are described in the user guide but not in
Dear Xavier,
I am trying to do DFT+SOC and DFT+SOC+U. Thank you very much for your great
suggestions.
Best,
Wang
On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang wrote:
> Dear all,
>
> I am using wien17.1 to perform the DFT calculations for HoPtBi. For the
> Non-magnetic case, the convergence for
Switch to TEMP 0.006, this should help convergence.
On 11/5/18 3:53 PM, Kefeng wang wrote:
Dear Professor Laurence Marks,
Thanks a lot for your great suggestions. I use runsp to perform the
calculations. In additon, could you kindly tell me where I can get the
information for HDLO?
Fermi energy for the last 20 cycles are as follows:
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5662667548
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5662667548
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5721047722
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5721047722
:FER : F E R M I -
Dear Dr. Tran,
Due to the limit of the size of the mail, I can only show the DIS and ENE
for the last 10 iterations.
:DIS : CHARGE DISTANCE ( 0.320257 for atom4 spin 1) 0.184298
:DIS : CHARGE DISTANCE ( 0.234098 for atom4 spin 1) 0.099929
:DIS : CHARGE
Dear Professor Laurence Marks,
Thanks a lot for your great suggestions. I use runsp to perform the
calculations. In additon, could you kindly tell me where I can get the
information for HDLO?
Moments for spin-up Ho for the last 20 cycles are as follows:
:MMI003: MAGNETIC MOMENT IN SPHERE
Dear Xavier,
"Fixed-Point" is the more mathematical term for "Self-Consistent". There is
a lot of interesting math behind "Self-Consistent" that is not apparent.
For instance, nasty oscillating problems may be related to what are called
"Strange Attractors" (e.g.
Thank you so much Laurence for this explanation which definitely enlight
my understanding!
Could you just give me more hints. What do you mean by "fixed point
solution" when you are speaking about the spins?
Brainstorming session:
I am a chemist but I can propose an idea without a clear
Quite a few things are going on "Under the hood" in these systems, so let
me explain a little.
For heavy atoms with large RMTs the initial pseudocharge (PW density inside
the RMTs) from dstart is quite bad. In addition, unless you are careful to
chose a "good" initial spin state in case.inst, the
I have exactly the same experience. It is really a matter of cooking to
my point of view and strongly depends on the system and what is
happening at the Fermi level.
In my case I am using DFT+U+SOC for such systems. The hubbard term
indeed allows to separate the 4f states. However, the SOC is
I have exactly the same experience. It is really a matter of cooking to
my point of view and strongly depends on the system and what is
happening at the Fermi level.
In my case I am using DFT+U+SOC for such systems. The hubbard term
indeed allows to separate the 4f states. However, the SOC is
seems to be a more general problem with the rare earth and is related to the 4f
electrons,
I recently tested some pure RE elements (and compounds) and found that similar
problems occur in most cases
sometimes the cycles went smooth, and at a certain point rather everything
(from ENE to MMI)
I strongly suggest that you also look at the magnetic moments and what is
going on at the Fermi energy and with the 4f. Both :DIS &:ENE are
relatively crude tests and often don't tell the whole story.
HDLO can also be important for large RMTs similar to what you have.
Last, but not least, did
Hi,
Can you show us how :DIS and :ENE are changing (grep them in case.scf).
FT
On Wednesday 2018-10-31 21:35, Kefeng wang wrote:
Date: Wed, 31 Oct 2018 21:35:38
From: Kefeng wang
Reply-To: A Mailing list for WIEN2k users
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] problems with
Dear all,
I am using wien17.1 to perform the DFT calculations for HoPtBi. For the
Non-magnetic case, the convergence for the SCF calculation has been
achieved using 8000 k points while for the AFM case, it is not convergent
at all using 4096 k points after 100 iterations. The charge and energy
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