Without knowing your system, it is impossible to comment on whether the
concept of local charge exists, meaningfully. Can you specify your system?
For example, there is no such thing as a widely-accepted method to
calculate local charge because the concept of local charge does not
exist, rigor
Mr. Hosseini,
I am not sure what type the local charges and magnetizations QE prints by
default, but you should use a widely accepted method to calculate local
charges, such as Bader analysis. I should note that there is no "correct" way
to calculate a local charge. However, there are many wa
Dear Hamed,
Your oxygen atoms are positioned more or less exactly on top of the
other atoms, that's why you don't see them.
E.g.
Fe 5.2187500 5.2187500 5.2187500
O 5.1185500 5.3189500 5.3189500
Fe 3.1312500 7.3062500 7.3062500
O 3.0310500 7.2060500 7.4064
Dear users;
I have faced a tricky problem to construction of CoFe2O4 input file, in the
following input, When I open the structure with Xcrysden, there are no oxygen
in it.
I'll appreciate any helps in this problem. Indeed, if anyone has the correct
structure, I'm grateful to give it to me.
Dear users;
I have faced a tricky problem to construction of CoFe2O4 input file, in the
following input, When I open the structure with Xcrysden, there are no oxygen
in it.
I'll appreciate any helps in this problem. Indeed, if anyone has the correct
structure, I'm grateful to give it to me
Dear All
I need to compute local charge of atoms in my unit cell. As I checked, the
output of SCF provides local charge with the corresponding magnetization. The
numbers are confusing. How can I compute the local charge?
M.R.Hosseini
Tarbiat Modares University, Department of Chemistry, Iran
