About non-collinear energy calculations
Posted: Sat May 04, 2013 9:20 am
Dear admin，
I'd like to ask you several questions.
In a hexagonal crystal system, how do I give the magnestism? Do I give the initial magnetism according to the hexagonal coordinate or cartesian coordinate?
The second question is about the energy simulation of a spin-orbital coupling(SOC) system. Would you please tell me if I'm wrong. I need to know the exact energy of a system considering SOC. At first, I calculate the charge car(CC) and wavecar(WC) of non-magnetic system. Then I calculate the energy with SOC and non-collinear magnetism considering the non-magnetic's CC and WC by setting ICHARGE=1. Am I right?
Can I get the accurate energy by setting LREAL = Auto? Or should I must set LREAL = .FALSE. ?
I'd like to ask you several questions.
In a hexagonal crystal system, how do I give the magnestism? Do I give the initial magnetism according to the hexagonal coordinate or cartesian coordinate?
The second question is about the energy simulation of a spin-orbital coupling(SOC) system. Would you please tell me if I'm wrong. I need to know the exact energy of a system considering SOC. At first, I calculate the charge car(CC) and wavecar(WC) of non-magnetic system. Then I calculate the energy with SOC and non-collinear magnetism considering the non-magnetic's CC and WC by setting ICHARGE=1. Am I right?
Can I get the accurate energy by setting LREAL = Auto? Or should I must set LREAL = .FALSE. ?