Thanks so much for replying me.
Regarding the GaN you have said, taking a bigger unitcell means forexample
having 4 unit cells with 16 atoms, or the unit cell still has 4 atoms and we
just increase the length of the cell?
also, in GaN forexample again we have 2 Ga and 2 N in the unit cell,
Hi,
...
also, in GaN forexample again we have 2 Ga and 2 N in the unit cell, right,
so how could I mention the basis I have for Ga as an example, because I have
only mentioned the ghost atom with a negative sign of atomic number? All in
all, how could I have a real Ga and a ghost Ga basis?
...
*I am very sorry to re-send my email, but I really need to know the answer.*
Dear Siesta users,
I am sorry, I have not got my answer reading the whole archive about this
subject. Therefore, I hope you would kindly let me know the answer of the
following question:
We all know that for the
Hello Sarah,
Never did that type of calculation, so please sages out there
correct me if I'm wrong ...
Let say you want to calculate Fe, which is bcc.
1st, perform a calculation with the standard, cubic, two atoms
unit cell.
2nd, perform the same calculation (keeping lattice parameter,
1. Regarding the energy of the free atom, as I read the archive, it
seems that we have to consider the ghost atoms surrounding the main atom
to get the enrgy of the free atom?! or, it is enough to have the right
basis of the atom and calculate its energy?
It is very desirable to include
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