Did you do a structure optimization (runsp -min ) ???
This is probably mandatory !
> Total energy is 516 meV greater than the previous case.
You mean more negative (or the absolute value is "greater") ?
We usually say the total energy of a more stable configuration is more
negative
The
The first BVS number is for the lattice you used, the second is an
approximate estimate for an expanded lattice with the typical PBE
expansion. You can/should put into a file ".latcalib" (note the "." at the
front) the linear expansion/contraction for the DFT optimized volume.
The numbers you
Dear Prof. Peter and Laurence,
I am really thankful for your valuable suggestions.
*Prof. Laurence::*
These are the bond-valence sums, I am getting
Atom 1 equiv 1 Sr Bond-Valence Sum 2.402.58
Atom 2 equiv 1 Co Bond-Valence Sum 3.033.20
Atom 3 equiv 1 O
To clarify one point, you have to be careful about the meaning of Co"4+".
The "4+" is a formal valence, which is quite well reproduced by the
bond-valence sums (BVS), e.g. do "x nn ; grep Bond *tnn". It is also what
people use when they refer to different atom states as observed by XPS,
EELS etc.
a) I don't think that you will ever get a 3d-occupation which is in
agreement with the "formal" valence (therfore this is called "formal").
This starts even for a very ionic TiO2, where formally the 3d electrons
of Ti4+ should all be empty, but are not in reality.
b) Try to stabilize a
Dear Prof. Peter
Thank you for your kind reply..
The Density matrix for Co up spin is..
0.84607 0.0 0.0 0.0 -0.08661
0.0 0.92206 0.0 0.0 0.0
0.0 0.0 0.59673 0.0 0.0
0.0 0.0 0.0 0.92206
You can still try and change case.inst. The ionicity will come during scf.
But as I said before, in GGA most likely only ONE state will be reached
(independent of your start).
You must do GGA+U and you will get a certain state. Save it.
Then modify the density matrix (case.dmatup/dn) (a more
Sir,
Its true that we can not generate "ionic" electron density with
lstart/dstart. When I tried to modify .inst file according to the Co4+
ionic state, it showed error.
My query is that how can we generate spin state configuration for such
an ionic state, it spin states for Co and Co4+ are
Hi,
I think it is not possible to generate "ionic" electron density with
lstart/dstart. Charge transfer is something that will occur
during SCF iterations.
F. Tran
On Friday 2016-05-06 11:48, Komal Bapna wrote:
Date: Fri, 6 May 2016 11:48:57
From: Komal Bapna
9 matches
Mail list logo