Re: [Wien] Energy ordering of the Ni-3d

Would you please let me know what the energy ordering of the Ni-3d sub orbitals (dxz, dyz, dxy, d(x2-y2), dz2) is in the Ni FCC crystal structure? Sorry, for this, I don't know what your looking for. Someone else might know. The octahedral (Oh) splitting diagram?

[Wien] Energy ordering of the Ni-3d

Dear Wien2kuser, Would you please let me know what the energy ordering of the Ni-3d sub orbitals (dxz, dyz, dxy, d(x2-y2), dz2) is in the Ni FCC crystal structure? If am I am not wrong the point group symmetry of the Ni in the FCC structure is D3d. Thanks. Regards, Alex

[Wien] DOS grid and Gauss broadening

Dear Sirs, During the DOS calculation, the integration of the curve is automatically written in the case.outputt file. When one is interested in the integral of a specific energy interval, the smaller the DE in case.int, the more accurate the energy interval will be (and so the better the