[Wien] LDA+U

Yushan Wang wys at UDel.Edu
Mon Aug 2 14:53:51 CEST 2004


Dear users,
while I was trying to carry out the LDA+U calculation, I found that the
scf procedure heavily oscilates as stated in the UG. therefore, I wanna to
use it in combination with the spin-orbital coupling. in the UG, it
recommends that " preferably running first LSDA+so and then slowly
switching on the LDA+O orbital field". who can give a detailed description
about how to operate in the calculation process.

thanks





More information about the Wien mailing list