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?
It depends on the case if you should add the electron in case.inm or
case.in2.
When the excitation in the experiment really goes mainly into states
just above EF, I'd put this electron into in2; if the electron goes
somewhere else, I'd use inm.
Eg: NiO: O-K edge goes into unoccupied O-2p
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
Thanks a lot, I will try that.
Missatge de Laurence Marks del dia dl., 5 de
nov. 2018 a les 14:08:
> From what you wrote it appears that you are adding the core hole at the
> start of the calculation. I suggest that instead you first converge your
> supercell as a normal calculation, save it,
>From what you wrote it appears that you are adding the core hole at the
start of the calculation. I suggest that instead you first converge your
supercell as a normal calculation, save it, then add your core hole (or
fractional core hole, e.g. 1/2 for Slater method).
N.B., the background charge
Dear Prof Blaha,
I have performed non magnetic spin polarized calculations using
runsp_c_lapw -orb. I have not shifted the k-mesh for FS calculations. I
couldn't use the command x kgen -so for FS calculations as I got the
following error.
forrtl: severe (24): end of file during read, unit 20,
Dear all,
I'm trying to perform a LDA+U with Core Hole calculation of rombohedral
LuFe2O4 using WIEN2k_13.1.
First, I did the LDA+U calculation without core hole and it converged.
Then, I wanted to improve the results for the ELNES with core hole and I've
followed the steps of the UG, but the
Usually DFT+U calculations converge easier than GGA, since often they
lead to an insulator, while plain GGA still gives a metal.
Without details one cannot help.
I'd try:
rm *.broy*
runsp
On 11/5/18 9:29 AM, Riyajul Islam wrote:
Dear Wien2k users,
I am working on MnFe2O4 cubic
One needs more information.
Just a few possibilities:
I do NOT understand how you did a "nonmagnetic" GGA+U calculation. It
works ONLY in spinpolarized mode (but of course you can restrict the
spin to zero)
Make sure that you do NOT use a shifted k-mesh for FS calculation.
And make
Dear Wien2k users,
I am working on MnFe2O4 cubic structure on wien version 17.1 with OS
centos7. I was running spin polarised calculations and SCF was well
converged to 0.0001 Ry but SCF is not converging for DFT+U calculations. I
have also tried by increasing to 80 iterations but it did not work.
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