Dear Prof. Blaha
Thank you.
In hexagonal structure, LuFeO3 has 6 f.u. per unit cell with 30 atoms. Once I
split Fe (6c Wyckoff) to Fe1 and Fe2, it changes space group to the one with
lower symmetry and I am trying to even lower symmetry by splitting at least
oxygen atoms. The final objective
LuFeO3 has 5 atoms per f.u. with one Fe.
You have 2 Fe atoms (5 and 14), thus I wonder how you manage to have at
least 14 different atoms per unit cell. Unless the Fe atoms have MULT=2
or higher, you can have at most 10 atoms/cell. So the question is: is
your stoichiometry correct ?
Also:
Dear Prof. Marc
Thank you for your comments. For comment 3, actually I did not pay attention,
and for comment 4, I will try other AFM ordering as I have 4 types for.
Thank you again.
Ali
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of
Laurence Marks
Sent: Wednesday, 4
Dear Fabian
It is as following for last 5 lines when I execute the command:
U5J1K500.scf::GAP (this spin):0.0Ry = 0.0 eV (metal)
U5J1K500.scf::GAP (global) :0.0Ry = 0.0 eV (metal)
U5J1K500.scf::GAP (this spin): 0.111946 Ry = 1.523 eV (accurate value if
proper
Let me add to Fabien's statement:
"There may be two reasons:
1) You started the calculation with an electron density that is not AFM.
2) The Fe atoms (5 and 14) are inequivalent also crystallographically. "
3) The Lu 4f electrons are not well below the Fermi energy.
4) You have chosen the wrong
Ok but what are the values of :GAP in case.scf? More precisely, what are the
last two values (i.e., spin up and spin down for the last SCF iteration) of
:GAP (this spin):
in case.scf.
From: Wien on behalf of Ali
Baghizhadeh
Sent: Wednesday, March 4,
Dear Fabian
The magnetic moment for Fe5 is 4.02712 and for Fe14 is -4.01690 and gap is
1.523 eV, very close to experimental value.
Regards
Ali
-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Tran,
Fabien
Sent: Wednesday, 4 March 2020 16:35
To:
What are the magnetic moments on the atoms (grep for :MMI in case.scf)? Do
atoms 5 and 14 have moments with opposite sign?
What is the value of the band gap of spin up (grep for :GAP in case.scf)?
From: Wien on behalf of Ali
Baghizhadeh
Sent:
Dear Fabian
Thank you Fabian. I did not use AFM option, instead I used spin polarized
option. For this, I did assig the spin up and down in instgen_lapw and
following steps as you mentioned. Before conducting force minimization, the Fe1
and Fe2 are crystallographically equivalent. But after
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
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