Yuqiang Gao

3 Questions 6 Answers 0 Followers

Questions related from Yuqiang Gao

How VASP perform selfconsistent noncollinear calculations?

Selfconsistent noncollinear magnetic calculations can be done in VASP. I am wondering how VASP update the spin directions at each local site. For molecular dynamics, VASP search the next...

17 January 2021 1,744 3 View

Is there a DFT or TB software that can plot the full Hamiltonian with spin-orbital coupling?

When we calculated the bandstructure with SOC, we actually get the diagonallized Hamiltonian. The original non-diagonalized Hamiltonian should already be calculated firstly. But can we get the...

19 March 2018 7,468 0 View

Why the spin-orbital splitting of S orbital in Cu is so large, almost 0.8eV ?

k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -5.4579 1.00000 2 -5.4426 1.00000 3 -5.4046 1.00000 4 -5.3835 1.00000 5 -5.2093 1.00000 6 -5.1703 1.00000 7 -5.1385 0.99999 8...

07 January 2017 7,083 8 View