The vectors are for the conventional cell not the primitive cell
One example is FCC
The lattice vectors for the conventional cell are
1,0,0
0,1,0
0,0,1
but for the primitive cell are
1,1,0
1,0,1
0,1,1
and the program takes the first set
De: Wien
Dear wien2k community
I want to confirm the direction of external magnetic field in case.inorb. As
the user_guide says, the direction is descripted by using three lattice
vectors. My question is that, do the lattice vectors refer to the three lattice
vectors in case.struct ? By the way, the
Dear Peter Sir and other users,
I am waiting for a response for my query.
Sincerely
Fatima
On Tue, Jul 25, 2017 at 2:42 PM, fatima DFT wrote:
> Dear Wien2k Users,
> I am doing -SO calculation to calculate the optical properties.
> In UG unser point number 9.1 it is
The value of the fermi energy is not a "proper" quantity in a
calculation of an infinite solid. It depends on the zero of energy, and
this is set to the mean interstitial potential. These changes are
unusual, but a priory no reason to worry.
You can see this shift of the energy-zero by
Dear Tristan,
don't you think that this is a rather strange advice,
it might suggest that the optimized lattice parameters are bad, whereas any
arbitrary choosen lattice parameters are good.
I do not think it is a good idea to vary the lattice parameters until an
arbitrarily choosen property
do you search for something like SKEAF by P.M.C. Rourke found in the software
goodies ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
I don't know what you are doing wrongly.
I just did a "lousy" calc. using a 3x3x1 cell with Slaters transition
state and got -290.2 eV.
This is not great, but probably still reasonable. Note: this value is
without convergence checks of cell-size, k-mesh,... and might not be
accurate.
Did
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