/msg16337.html
On 4/9/2020 11:56 AM, Ali Baghizhadeh wrote:
Thank you very much for your comments Prof. Laurence. Your paper is one of my
references to do my set of calculations, and interprate my EELS data later on.
Basically h-REFeO3 (RE: Lu, Yb, Sc ..) is AFM basal plane with non-collinear
spins
.
On Thu, Apr 9, 2020 at 10:01 AM Ali Baghizhadeh
mailto:ali.baghizha...@ua.pt>> wrote:
Dear Prof. Laurence
Thank you. In the mentioned paper, they treated Yb 4f electrons as valance
while some for HoMnO3 or DyFeO3, treated 4f electrons as core. I do not know
what is the
Dear Prof. Laurence
Thank you. In the mentioned paper, they treated Yb 4f electrons as valance
while some for HoMnO3 or DyFeO3, treated 4f electrons as core. I do not know
what is the best approach?
For most h-LuFeO3 family there is experimentally a weak FM, and there are some
ideas on its
Dear Prof. Blaha
I did run simulation accordingly. The MMTOT increases as SCF cycles increases.
After 100 cycles I could not get convergence criteria (runsp_lapw -p -ec 0.0001
-cc 0.001). I will try to run it again, after 40 cycles I may switch to LDA+U
on Fe and Yb with following lines in
to edit case.in1,2,c by hand. For this you have to
"understand" the input.
Am 07.04.2020 um 20:05 schrieb Ali Baghizhadeh:
> Dear Users of Wien2K
>
> I am doing spin polarized calculation of h-YbFeO3 with Fe ions as
> antiferromagnetic. I used LDA+U on both Fe and Yb to open the b
Dear Users of Wien2K
I am doing spin polarized calculation of h-YbFeO3 with Fe ions as
antiferromagnetic. I used LDA+U on both Fe and Yb to open the band gap, even
with U =7 ev, the band gap is very narrow and MMT becomes as large as 2 (no
matter if two Yb ions are AFM or FM). As I read in
of
course you do the core hole and TELNES calculations just for the named
atoms and sum the spectra with weights according to the correct
multiplicities.
Best regards
Pavel
On Tue, 2020-03-24 at 07:37 +, Ali Baghizhadeh wrote:
> Dear Prof. Blaha
> Thank you very much. I did create supercell
23.03.2020 um 22:42 schrieb Ali Baghizhadeh:
> Dear WIEN2k users
>
> I am trying to calculate the K-edge of oxygen in h-LuFeO3 using TELNES
> program. I have two questions regarding a structure having few oxygen
> ions of different Wyckoff positions and multiplicity. For K-edge oxyge
Dear WIEN2k users
I am trying to calculate the K-edge of oxygen in h-LuFeO3 using TELNES program.
I have two questions regarding a structure having few oxygen ions of different
Wyckoff positions and multiplicity. For K-edge oxygen calculation, I assume we
change the occupancy of specific
ertain).
For instance, the composition you write of (Lu0.5Sc0.5)FeO3 is not AFM except
in a large supercell as it contains an extra 0.05Lu beyond the stoichiometric
(Lu0.5Sc0.5)3+ Fe3+ (O2-)3.
On Fri, Mar 13, 2020 at 10:20 AM Ali Baghizhadeh
mailto:ali.baghizha...@ua.pt>> wrote:
Dear Prof.
=3.78782, Fe2=-3.59472 these 2 Fe moments nearly cancel,
bu you have a large MMT ???
Check the other moments. And if you stated those atoms with FM moments (Lu, Sc,
O), redo the calculations with either zero or AFM moments for these atoms.
On 3/13/20 3:59 PM, Ali Baghizhadeh wrote:
> D
energy is more correct.
N.B., is the Lu magnetic? Did you ever pay attention to this?
N.N.B., your -cc and -ec values are too small for reality.
On Fri, Mar 13, 2020 at 10:00 AM Ali Baghizhadeh
mailto:ali.baghizha...@ua.pt>> wrote:
Dear WIEN2k users
I am running force minimization on my struct
Dear WIEN2k users
I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3, with Fe
spins up (Fe1) and down (Fe2) in two alternative planes (so net zero magnetic
moment in unit cell), WIEN2k_19.1, RKMAx:7.
However whatever criteria I am using, the net magnetic moment goes to some
.
Maybe you need to converge the scf cycle better (smaller :DIS)
After that, if you still have a half-metal, analyse the partial DOS and the
band structures to find out which states are at EF.
In case of Lu-f, you may need a U also on Lu-4f.
Am 05.03.2020 um 08:37 schrieb Ali Baghizhadeh
is: is
your stoichiometry correct ?
Also: What are the :MMI and :MMT ? Are the Lu non-magnetic ? Is :MMT~0
If spin-up .ne. spin-dn it means that some atoms are not AFM ordered
(even when the Fe are).
Am 04.03.2020 um 15:50 schrieb Ali Baghizhadeh:
> Dear WIEN2k users
>
> I am run
in):
in case.scf.
From: Wien
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
on behalf of Ali Baghizhadeh
mailto:ali.baghizha...@ua.pt>>
Sent: Wednesday, March 4, 2020 4:41 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down
Dea
.
From: Wien on behalf of Ali
Baghizhadeh
Sent: Wednesday, March 4, 2020 4:41 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down
Dear Fabian
The magnetic moment for Fe5 is 4.02712 and for Fe14 is -4.01690 and gap is
1.523 eV, very close
)?
From: Wien on behalf of Ali
Baghizhadeh
Sent: Wednesday, March 4, 2020 4:30 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LDA+U, spin up and down
Dear Fabian
Thank you Fabian. I did not use AFM option, instead I used spin polarized
option. For this, I did assig
ng AFM electron density execute:
instgen_lapw (and select u,d or n appropriately) x lstart x dstart x dstart -up
x dstart -dn
FT
From: Wien on behalf of Ali
Baghizhadeh
Sent: Wednesday, March 4, 2020 3:50 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] LDA+U, spin up and down
Dear WIEN2k
Dear WIEN2k users
I am running spin polarized calculation on LuFeO3 structure, with Fe ions
having spin up and down in unit cell. I did volume optimization/force
minimization, and then I used LDA+U to open the bandgap. It does work fine for
spin up when I plot the density of states, but for
= U-J and J=0 (for
atom 14)
From: Wien on behalf of Ali
Baghizhadeh
Sent: Thursday, February 20, 2020 5:16 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U
Dear Fabian
I did not use AFM option. I meant that my magnetic system
: Wien on behalf of Ali
Baghizhadeh
Sent: Thursday, February 20, 2020 4:37 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U
Dear Prof. Laurence
Thank you.
My lattice is (Lu0.5Sc0.5)FeO3, for LuFeO3 everything works fine (LDA+U).
My case.inorb is as following, wit
behalf of Laurence
Marks
Sent: Thursday, February 20, 2020 4:58:23 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large band gap in LDA+U
How are you handling the Lu 4f? In general they will be wrong.
0.55 occupancy? Some supercell with O vacancies?
On Thu, Feb 20, 2020 at 9:37 AM Ali Baghi
, 2020 at 9:25 AM Ali Baghizhadeh
mailto:ali.baghizha...@ua.pt>> wrote:
Dear Wien2k users
I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using WieN2k 19, with
PBE potential. To do so, I used spin polarized AFM calculation by breaking
symmetry of lattice to have opposite spin dire
Dear Wien2k users
I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using WieN2k 19, with
PBE potential. To do so, I used spin polarized AFM calculation by breaking
symmetry of lattice to have opposite spin directions for Fe. Then after
convergence of scf, I did optimize atomic
ourself and
change c, run a scf cycle and save.
Make another change and run another scf cycle.
Compare the energies and calculate yourself the optimal "c".
There is no "click + core-dump" button for a 1D optimization.
On 2/4/20 12:18 PM, Ali Baghizhadeh wrote:
> Dear W
Dear Wien2k users
I am working on a hexagonal structure of YMnO3 epitaxial thin film. I have
experimental c-constant for different substrates, and I like to estimate
a-constant from DFT (assuming a unit cell similar to bulk one). Looking at
Optimize option, I could not figure out how to fix
Dear Wien Users
I am running spin polarized calculations in a hexagonal system, on a machine
with AMD Threadripper, 64 processors (one thread per core), linux system,
gfortran compiler. The Wien2K was installed with parallel option (no idea which
one, as in manual 3 options are introduced).
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