eng wang wrote:
>
> >Date: Mon, 5 Nov 2018 15:56:10
> >From: Kefeng wang
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: wien@zeus.theochem.tuwien.ac.at
> >Subject: Re: [Wien] problems with convergence of SCF for AFM
).
FT
On Monday 2018-11-05 15:56, Kefeng wang wrote:
Date: Mon, 5 Nov 2018 15:56:10
From: Kefeng wang
Reply-To: A Mailing list for WIEN2k users
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] problems with convergence of SCF for AFM HoPtBi
Dear Dr. Tran,
Due to the limit of the size of
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 a
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?
Momen
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 - ENERGY(TE
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 DIST
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 3
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. https://en.wikipedia.org/wiki/Attr
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 unde
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
st for WIEN2k users
Betreff: Re: [Wien] problems with convergence of SCF for AFM HoPtBi
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 st
Mailing list for WIEN2k users
Betreff: Re: [Wien] problems with convergence of SCF for AFM HoPtBi
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
t for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: wien@zeus.theochem.tuwien.ac.at
> >Subject: [Wien] problems with convergence of SCF for AFM HoPtBi
> >
> >Dear all,
> >I am using wien17.1 to perform the DFT calculations for HoPtBi. For the
> Non-magnetic case, the
convergence of SCF for AFM HoPtBi
Dear all,
I am using wien17.1 to perform the DFT calculations forĀ 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
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 ke
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