This thread is locked.Only browsing is available.
Top Page > Browsing
different energy using different initio spin
Date: 2007/05/24 15:54
Name: Zhu Xi   <>

Dear Users;

I find if set the N initio spin 3/2 and 2.5/2.5, the final energy after optimization can be different about 0.2Ha, how to solve this problem? Thanks very much.
Page: [1]

Re: different energy using different initio spin ( No.1 )
Date: 2007/05/25 09:49
Name: T.Ozaki


If both the calculations converged, such a difference can be meaningful,
since the differece implies energetics between the magnetic states.


Re: different energy using different initio spin ( No.2 )
Date: 2007/05/30 17:11
Name: Yun Li  <>

Dear Zhu Xi,

You use different initial spin.
Do you check the final spins with different total energies ?
Whether or not are the final spin states different?

I found that if the number of spin-up electrons and that of spin-down electrons are set the same the spin polarization state can't be obtained although the spin polarization state has lower energy than non-spin polarization.
I guess that maybe the system stays at an energy local minimum and can't go out. How to make sure the system reaches the global minimum from the initial state without spin polarization ?

Thank you


Page: [1]