orbital magnetization
Posted: Sat Jul 04, 2020 4:12 am
Hello,
I see some of the source codes in nmr.F implementing the calculation of orbital magnetization. The flag in INCAR is ORBITALMAG. I tried a simple system and the orbital magnetization was indeed printed out. But for noncollinear calculations, it seems not work. Is this feature (only the orbital magnetization, no chemical shift) in a production status now? Is the noncollinear case implemented?
Best,
Xiaoming
I see some of the source codes in nmr.F implementing the calculation of orbital magnetization. The flag in INCAR is ORBITALMAG. I tried a simple system and the orbital magnetization was indeed printed out. But for noncollinear calculations, it seems not work. Is this feature (only the orbital magnetization, no chemical shift) in a production status now? Is the noncollinear case implemented?
Best,
Xiaoming