The answer is that you cannot determine individual atom energies, since the
total energy depends upon the eigenvalues of the quasiparticle/orbital
states that are collective, not isolated to individual atoms. The most one
can do is reference to the bulk states to get the chemical potentials.
On
Dear all,
We can determine total energy from *.scf file. But I don't know where can
find individual energies for every atom. Please tell me how to determine
individual energies (example Zn and S of ZnS). Thank you.
Best regards,
Tuan Vu
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Dear Jaroslav
Thank you for your quick and detailled reply.
It seems to me that there is one important difference between my
calculations and yours.
Indeed, my calculations are done using P1 symmetry. In addition, the
unit cell for FM and AFM1 magnetic orders are exactly the same. I only
Dear Xavier,
your problem somewhat resembles me my problem I had when calculating
magnetic linear dochroism (MLD) on bcc Fe. The similarity is that we
both want to see small changes in electronic structure when rotating
magnetic field direction.
What help me:
1) run fine convergence
Dear Colleagues
I recently obtained a surprising result concerning the calculation of
the magnetocrystalline anisotropy energy (MAE) of SeCuO3.
This compound has a monoclinic symmetry (SG. P21/n) and is known to be
antiferromagnetically ordered at low temperature.
Here I provide the
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